REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f3w_1_B DATA FIRST_RESID 258 DATA SEQUENCE DAWEIPRESL RLEVKLGQGC FGEVWMGTWN GTTRVAIKTL KPGTMSPEAF DATA SEQUENCE LQEAQVMKKL RHEKLVQLYA VVSEEPIYIV MEYMSKGCLL DFLKGEMGKY DATA SEQUENCE LRLPQLVDMA AQIASGMAYV ERMNYVHRDL RAANILVGEN LVCKVADFGL DATA SEQUENCE XXXXXXXXXX XXXXXXFPIK WTAPEAALYG RFTIKSDVWS FGILLTELTT DATA SEQUENCE KGRVPYPGMV NREVLDQVER GYRMPCPPEC PESLHDLMCQ CWRKDPEERP DATA SEQUENCE TFEYLQAFLE DYFTSTEPQY QPGENL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 258 D HA 0.000 nan 4.640 nan 0.000 0.175 258 D C 0.000 176.409 176.300 0.182 0.000 2.045 258 D CA 0.000 54.105 54.000 0.176 0.000 0.868 258 D CB 0.000 40.863 40.800 0.105 0.000 0.688 259 A N -0.747 122.153 122.820 0.134 0.000 2.247 259 A HA 0.364 4.685 4.320 0.001 0.000 0.205 259 A C 1.353 178.893 177.584 -0.074 0.000 1.261 259 A CA 0.932 52.977 52.037 0.013 0.000 0.853 259 A CB -1.308 17.653 19.000 -0.064 0.000 0.793 259 A HN 0.667 nan 8.150 nan 0.000 0.487 260 W N 0.218 121.549 121.300 0.052 0.000 2.812 260 W HA 0.154 4.814 4.660 0.001 0.000 0.263 260 W C 0.636 177.185 176.519 0.051 0.000 1.284 260 W CA -0.195 57.181 57.345 0.053 0.000 1.430 260 W CB 0.314 29.795 29.460 0.036 0.000 1.088 260 W HN 0.162 nan 8.180 nan 0.000 0.623 261 E N 1.520 121.864 120.200 0.240 0.000 2.467 261 E HA 0.098 4.449 4.350 0.001 0.000 0.264 261 E C 0.046 176.731 176.600 0.142 0.000 1.020 261 E CA 0.592 57.089 56.400 0.161 0.000 0.945 261 E CB 0.413 30.185 29.700 0.120 0.000 0.942 261 E HN 0.228 nan 8.360 nan 0.000 0.449 262 I N -1.617 119.026 120.570 0.123 0.000 2.994 262 I HA 0.493 4.664 4.170 0.001 0.000 0.306 262 I C -2.676 173.497 176.117 0.093 0.000 1.195 262 I CA -2.807 58.579 61.300 0.143 0.000 1.001 262 I CB 1.955 40.092 38.000 0.227 0.000 1.244 262 I HN 0.097 nan 8.210 nan 0.000 0.437 263 P HA 0.341 nan 4.420 nan 0.000 0.271 263 P C 0.013 177.321 177.300 0.013 0.000 1.216 263 P CA -0.431 62.695 63.100 0.044 0.000 0.776 263 P CB 0.720 32.444 31.700 0.039 0.000 0.881 264 R N 1.428 121.907 120.500 -0.035 0.000 2.139 264 R HA -0.184 4.157 4.340 0.001 0.000 0.243 264 R C 1.065 177.302 176.300 -0.105 0.000 1.145 264 R CA 1.513 57.544 56.100 -0.116 0.000 0.976 264 R CB -0.316 29.910 30.300 -0.122 0.000 0.866 264 R HN 0.577 nan 8.270 nan 0.000 0.449 265 E N -0.017 120.155 120.200 -0.047 0.000 2.511 265 E HA -0.053 4.298 4.350 0.001 0.000 0.196 265 E C 1.485 178.087 176.600 0.003 0.000 1.066 265 E CA 0.860 57.241 56.400 -0.033 0.000 0.871 265 E CB 0.185 29.871 29.700 -0.024 0.000 0.863 265 E HN 0.301 nan 8.360 nan 0.000 0.520 266 S N 0.041 115.773 115.700 0.054 0.000 2.489 266 S HA 0.047 4.517 4.470 0.001 0.000 0.228 266 S C 0.781 175.489 174.600 0.180 0.000 0.995 266 S CA 0.035 58.317 58.200 0.137 0.000 0.934 266 S CB -0.053 63.305 63.200 0.263 0.000 0.771 266 S HN 0.121 nan 8.310 nan 0.000 0.522 267 L N 2.206 123.466 121.223 0.060 0.000 2.276 267 L HA 0.503 4.844 4.340 0.001 0.000 0.286 267 L C 0.442 177.281 176.870 -0.052 0.000 1.061 267 L CA -0.339 54.496 54.840 -0.008 0.000 0.807 267 L CB 0.974 42.932 42.059 -0.168 0.000 1.177 267 L HN 0.124 nan 8.230 nan 0.000 0.429 268 R N 3.649 124.142 120.500 -0.012 0.000 2.476 268 R HA 0.425 4.766 4.340 0.001 0.000 0.305 268 R C -1.439 174.854 176.300 -0.011 0.000 0.965 268 R CA -0.941 55.142 56.100 -0.028 0.000 0.867 268 R CB 1.644 31.946 30.300 0.003 0.000 1.176 268 R HN 0.402 nan 8.270 nan 0.000 0.447 269 L N 4.548 125.731 121.223 -0.066 0.000 2.315 269 L HA 0.219 4.559 4.340 0.001 0.000 0.278 269 L C 1.235 178.218 176.870 0.188 0.000 1.088 269 L CA 0.274 55.105 54.840 -0.014 0.000 0.899 269 L CB 0.944 42.748 42.059 -0.424 0.000 1.277 269 L HN 0.617 nan 8.230 nan 0.000 0.431 270 E N 1.158 121.497 120.200 0.232 0.000 2.005 270 E HA 0.002 4.353 4.350 0.001 0.000 0.191 270 E C -0.028 176.753 176.600 0.302 0.000 0.987 270 E CA 0.932 57.457 56.400 0.207 0.000 0.814 270 E CB 0.217 29.970 29.700 0.087 0.000 0.772 270 E HN 0.279 nan 8.360 nan 0.000 0.453 271 V N 1.025 121.070 119.914 0.218 0.000 2.769 271 V HA 0.187 4.308 4.120 0.001 0.000 0.312 271 V C -0.340 175.581 176.094 -0.289 0.000 1.061 271 V CA -0.952 61.353 62.300 0.007 0.000 0.931 271 V CB 1.887 33.687 31.823 -0.038 0.000 1.010 271 V HN 0.070 nan 8.190 nan 0.000 0.433 272 K N 2.939 122.880 120.400 -0.765 0.000 2.276 272 K HA 0.444 4.764 4.320 0.001 0.000 0.285 272 K C 0.054 176.304 176.600 -0.584 0.000 1.062 272 K CA -0.339 55.186 56.287 -1.270 0.000 0.918 272 K CB 0.633 32.338 32.500 -1.325 0.000 1.055 272 K HN 0.654 nan 8.250 nan 0.000 0.477 273 L N 3.568 124.519 121.223 -0.453 0.000 2.653 273 L HA 0.306 4.647 4.340 0.001 0.000 0.231 273 L C 0.544 177.299 176.870 -0.192 0.000 1.153 273 L CA 0.007 54.718 54.840 -0.214 0.000 0.933 273 L CB 0.295 42.303 42.059 -0.084 0.000 1.175 273 L HN 1.019 nan 8.230 nan 0.000 0.473 274 G N -0.130 108.530 108.800 -0.233 0.000 2.402 274 G HA2 -0.068 3.893 3.960 0.001 0.000 0.666 274 G HA3 -0.068 3.893 3.960 0.001 0.000 0.666 274 G C -1.253 173.588 174.900 -0.098 0.000 1.402 274 G CA -0.903 44.107 45.100 -0.150 0.000 0.920 274 G HN -0.042 nan 8.290 nan 0.000 0.651 275 Q N -0.272 119.491 119.800 -0.062 0.000 2.230 275 Q HA 0.615 4.955 4.340 0.001 0.000 0.253 275 Q C 0.682 176.675 176.000 -0.012 0.000 0.919 275 Q CA -0.077 55.715 55.803 -0.018 0.000 0.908 275 Q CB 2.083 30.813 28.738 -0.014 0.000 1.245 275 Q HN 0.950 nan 8.270 nan 0.000 0.437 276 G N -0.401 108.408 108.800 0.016 0.000 2.887 276 G HA2 0.308 4.269 3.960 0.001 0.000 0.277 276 G HA3 0.308 4.269 3.960 0.001 0.000 0.277 276 G C 0.422 175.296 174.900 -0.042 0.000 1.346 276 G CA -0.399 44.700 45.100 -0.002 0.000 1.058 276 G HN 0.848 nan 8.290 nan 0.000 0.535 277 C N -2.292 116.916 119.300 -0.153 0.000 2.912 277 C HA 0.460 4.920 4.460 0.001 0.000 0.274 277 C C 1.834 176.687 174.990 -0.229 0.000 1.248 277 C CA -0.264 58.619 59.018 -0.224 0.000 1.694 277 C CB -1.449 26.099 27.740 -0.320 0.000 2.024 277 C HN 0.441 nan 8.230 nan 0.000 0.605 278 F N 1.831 121.818 119.950 0.062 0.000 2.754 278 F HA 0.457 4.985 4.527 0.001 0.000 0.297 278 F C 1.766 177.613 175.800 0.078 0.000 1.122 278 F CA 0.744 58.794 58.000 0.084 0.000 1.400 278 F CB 0.283 39.372 39.000 0.148 0.000 1.117 278 F HN 0.602 nan 8.300 nan 0.000 0.587 279 G N -0.088 108.839 108.800 0.212 0.000 2.455 279 G HA2 0.267 4.228 3.960 0.001 0.000 0.223 279 G HA3 0.267 4.228 3.960 0.001 0.000 0.223 279 G C -1.633 173.357 174.900 0.150 0.000 1.226 279 G CA -0.877 44.316 45.100 0.155 0.000 0.948 279 G HN 0.041 nan 8.290 nan 0.000 0.478 280 E N -1.733 118.579 120.200 0.187 0.000 2.410 280 E HA 0.681 5.031 4.350 0.001 0.000 0.269 280 E C -1.254 175.499 176.600 0.256 0.000 0.937 280 E CA -0.834 55.694 56.400 0.214 0.000 0.793 280 E CB 3.113 33.032 29.700 0.365 0.000 1.314 280 E HN 0.389 nan 8.360 nan 0.000 0.447 281 V N 1.156 121.174 119.914 0.173 0.000 2.588 281 V HA 0.484 4.605 4.120 0.001 0.000 0.304 281 V C -1.385 174.790 176.094 0.136 0.000 1.042 281 V CA -0.774 61.638 62.300 0.187 0.000 0.877 281 V CB 1.026 32.880 31.823 0.051 0.000 0.996 281 V HN 0.592 nan 8.190 nan 0.000 0.425 282 W N 4.123 125.466 121.300 0.072 0.000 2.844 282 W HA 0.766 5.426 4.660 0.001 0.000 0.340 282 W C -0.023 176.531 176.519 0.058 0.000 1.093 282 W CA -0.744 56.639 57.345 0.062 0.000 1.212 282 W CB 2.016 31.520 29.460 0.073 0.000 1.422 282 W HN 0.606 nan 8.180 nan 0.000 0.515 283 M N 2.574 122.301 119.600 0.212 0.000 2.367 283 M HA 0.934 5.414 4.480 0.001 0.000 0.339 283 M C 0.100 176.450 176.300 0.083 0.000 1.177 283 M CA 0.390 55.715 55.300 0.042 0.000 1.068 283 M CB 1.712 34.151 32.600 -0.269 0.000 1.602 283 M HN 0.524 nan 8.290 nan 0.000 0.457 284 G N 1.146 109.954 108.800 0.014 0.000 2.450 284 G HA2 0.500 4.461 3.960 0.001 0.000 0.273 284 G HA3 0.500 4.461 3.960 0.001 0.000 0.273 284 G C -1.497 173.432 174.900 0.049 0.000 1.221 284 G CA -0.213 44.913 45.100 0.044 0.000 0.900 284 G HN 0.956 nan 8.290 nan 0.000 0.483 285 T N -2.587 112.014 114.554 0.077 0.000 2.863 285 T HA 0.567 4.918 4.350 0.001 0.000 0.285 285 T C -1.626 173.194 174.700 0.200 0.000 1.009 285 T CA -0.429 61.741 62.100 0.115 0.000 0.989 285 T CB 2.661 71.568 68.868 0.065 0.000 1.004 285 T HN 0.831 nan 8.240 nan 0.000 0.455 286 W N 3.449 124.752 121.300 0.004 0.000 2.475 286 W HA 0.458 5.119 4.660 0.001 0.000 0.317 286 W C -0.091 176.409 176.519 -0.031 0.000 1.046 286 W CA -1.322 56.018 57.345 -0.008 0.000 1.215 286 W CB -0.005 29.463 29.460 0.013 0.000 1.335 286 W HN 0.900 nan 8.180 nan 0.000 0.471 287 N N 3.994 122.657 118.700 -0.062 0.000 2.710 287 N HA -0.245 4.496 4.740 0.001 0.000 0.249 287 N C 1.160 176.594 175.510 -0.125 0.000 1.059 287 N CA 1.986 54.911 53.050 -0.207 0.000 0.720 287 N CB -1.356 36.840 38.487 -0.485 0.000 0.983 287 N HN 1.152 nan 8.380 nan 0.000 0.544 288 G N -0.723 108.055 108.800 -0.038 0.000 2.746 288 G HA2 -0.487 3.473 3.960 0.001 0.000 0.236 288 G HA3 -0.487 3.473 3.960 0.001 0.000 0.236 288 G C 1.001 175.886 174.900 -0.025 0.000 1.172 288 G CA 2.154 47.239 45.100 -0.025 0.000 0.736 288 G HN 0.970 nan 8.290 nan 0.000 0.519 289 T N -1.900 112.615 114.554 -0.065 0.000 3.107 289 T HA 0.444 4.795 4.350 0.001 0.000 0.249 289 T C 0.721 175.404 174.700 -0.028 0.000 1.096 289 T CA 1.414 63.479 62.100 -0.058 0.000 1.012 289 T CB 0.353 69.163 68.868 -0.098 0.000 0.977 289 T HN 0.667 nan 8.240 nan 0.000 0.527 290 T N 2.081 116.639 114.554 0.007 0.000 2.847 290 T HA 0.506 4.857 4.350 0.001 0.000 0.291 290 T C -0.456 174.356 174.700 0.187 0.000 0.998 290 T CA -0.769 61.386 62.100 0.090 0.000 0.967 290 T CB 2.120 71.026 68.868 0.063 0.000 0.954 290 T HN 0.215 nan 8.240 nan 0.000 0.441 291 R N 2.136 122.740 120.500 0.173 0.000 2.537 291 R HA 0.521 4.861 4.340 0.001 0.000 0.280 291 R C -0.859 175.602 176.300 0.270 0.000 1.058 291 R CA 0.019 56.212 56.100 0.154 0.000 1.057 291 R CB 0.213 30.603 30.300 0.151 0.000 0.973 291 R HN 0.472 nan 8.270 nan 0.000 0.438 292 V N 2.756 122.787 119.914 0.195 0.000 3.048 292 V HA 0.663 4.783 4.120 0.001 0.000 0.303 292 V C -1.494 174.731 176.094 0.219 0.000 1.214 292 V CA -0.511 61.955 62.300 0.276 0.000 0.984 292 V CB 2.321 34.314 31.823 0.283 0.000 1.054 292 V HN 0.940 nan 8.190 nan 0.000 0.430 293 A N 5.784 128.752 122.820 0.248 0.000 2.273 293 A HA 0.880 5.200 4.320 0.001 0.000 0.315 293 A C -1.034 176.662 177.584 0.186 0.000 1.256 293 A CA -0.334 51.849 52.037 0.243 0.000 0.851 293 A CB 0.605 19.758 19.000 0.255 0.000 1.172 293 A HN 0.678 nan 8.150 nan 0.000 0.508 294 I N 2.228 122.932 120.570 0.223 0.000 2.339 294 I HA 0.338 4.509 4.170 0.001 0.000 0.290 294 I C 0.326 176.605 176.117 0.270 0.000 0.994 294 I CA -0.097 61.344 61.300 0.234 0.000 1.191 294 I CB 1.746 39.900 38.000 0.256 0.000 1.343 294 I HN 0.590 nan 8.210 nan 0.000 0.458 295 K N 3.811 124.351 120.400 0.234 0.000 2.138 295 K HA 0.609 4.930 4.320 0.001 0.000 0.263 295 K C -0.746 176.006 176.600 0.252 0.000 0.965 295 K CA -0.414 56.021 56.287 0.248 0.000 0.868 295 K CB 1.380 34.001 32.500 0.200 0.000 1.083 295 K HN 0.549 nan 8.250 nan 0.000 0.443 296 T N 3.113 117.795 114.554 0.213 0.000 2.856 296 T HA 0.365 4.716 4.350 0.001 0.000 0.283 296 T C -1.381 173.254 174.700 -0.109 0.000 1.008 296 T CA -0.649 61.414 62.100 -0.061 0.000 0.997 296 T CB 0.857 69.689 68.868 -0.060 0.000 0.992 296 T HN 0.387 nan 8.240 nan 0.000 0.454 297 L N 3.384 124.250 121.223 -0.595 0.000 2.294 297 L HA 0.521 4.861 4.340 0.001 0.000 0.283 297 L C -0.181 176.459 176.870 -0.383 0.000 1.015 297 L CA -0.475 53.925 54.840 -0.733 0.000 0.831 297 L CB 0.849 41.984 42.059 -1.540 0.000 1.217 297 L HN 0.272 nan 8.230 nan 0.000 0.420 298 K N 6.068 126.372 120.400 -0.159 0.000 2.349 298 K HA 0.363 4.683 4.320 0.001 0.000 0.289 298 K C -2.311 174.238 176.600 -0.085 0.000 1.064 298 K CA -1.335 54.897 56.287 -0.092 0.000 0.947 298 K CB 0.209 32.705 32.500 -0.007 0.000 1.007 298 K HN 0.593 nan 8.250 nan 0.000 0.478 299 P HA -0.003 nan 4.420 nan 0.000 0.267 299 P C 1.104 178.386 177.300 -0.030 0.000 1.195 299 P CA 1.284 64.336 63.100 -0.080 0.000 0.773 299 P CB 0.432 32.089 31.700 -0.072 0.000 0.837 300 G N 1.222 110.011 108.800 -0.020 0.000 2.304 300 G HA2 -0.325 3.636 3.960 0.001 0.000 0.252 300 G HA3 -0.325 3.636 3.960 0.001 0.000 0.252 300 G C 1.040 175.964 174.900 0.040 0.000 1.014 300 G CA 0.853 45.957 45.100 0.007 0.000 0.619 300 G HN 0.691 nan 8.290 nan 0.000 0.525 301 T N -2.761 111.832 114.554 0.065 0.000 3.037 301 T HA 0.622 4.973 4.350 0.001 0.000 0.251 301 T C 0.728 175.553 174.700 0.208 0.000 1.079 301 T CA 1.433 63.637 62.100 0.175 0.000 1.067 301 T CB 0.335 69.350 68.868 0.245 0.000 0.948 301 T HN 1.337 nan 8.240 nan 0.000 0.496 302 M N 1.108 120.735 119.600 0.044 0.000 2.562 302 M HA 0.463 4.943 4.480 0.001 0.000 0.281 302 M C -1.625 174.639 176.300 -0.061 0.000 1.195 302 M CA -0.527 54.731 55.300 -0.069 0.000 0.888 302 M CB 1.984 34.402 32.600 -0.303 0.000 1.731 302 M HN 0.013 nan 8.290 nan 0.000 0.493 303 S N 3.504 119.170 115.700 -0.057 0.000 2.552 303 S HA 0.151 4.621 4.470 0.001 0.000 0.289 303 S C -2.272 172.315 174.600 -0.022 0.000 1.304 303 S CA -0.884 57.294 58.200 -0.037 0.000 1.063 303 S CB 0.154 63.334 63.200 -0.032 0.000 0.848 303 S HN 0.568 nan 8.310 nan 0.000 0.499 304 P HA -0.158 nan 4.420 nan 0.000 0.215 304 P C 1.350 178.673 177.300 0.037 0.000 1.157 304 P CA 1.093 64.189 63.100 -0.007 0.000 0.874 304 P CB 0.111 31.796 31.700 -0.025 0.000 0.790 305 E N -1.010 119.195 120.200 0.008 0.000 2.204 305 E HA -0.133 4.218 4.350 0.001 0.000 0.195 305 E C 1.907 178.500 176.600 -0.012 0.000 0.990 305 E CA 1.076 57.475 56.400 -0.001 0.000 0.821 305 E CB -0.281 29.413 29.700 -0.010 0.000 0.750 305 E HN 0.170 nan 8.360 nan 0.000 0.477 306 A N 0.530 123.340 122.820 -0.017 0.000 1.874 306 A HA -0.103 4.217 4.320 0.001 0.000 0.214 306 A C 1.867 179.415 177.584 -0.060 0.000 1.189 306 A CA 0.509 52.513 52.037 -0.055 0.000 0.615 306 A CB -0.615 18.331 19.000 -0.089 0.000 0.830 306 A HN 0.308 nan 8.150 nan 0.000 0.443 307 F N 0.130 119.981 119.950 -0.166 0.000 2.234 307 F HA 0.002 4.529 4.527 0.001 0.000 0.299 307 F C 1.546 177.275 175.800 -0.118 0.000 1.087 307 F CA 1.332 59.235 58.000 -0.163 0.000 1.340 307 F CB 0.043 38.951 39.000 -0.153 0.000 1.031 307 F HN 0.104 nan 8.300 nan 0.000 0.500 308 L N -0.395 120.877 121.223 0.082 0.000 2.592 308 L HA 0.030 4.370 4.340 0.001 0.000 0.227 308 L C 1.991 178.810 176.870 -0.086 0.000 1.127 308 L CA 0.187 55.037 54.840 0.015 0.000 0.884 308 L CB -0.366 41.732 42.059 0.066 0.000 1.065 308 L HN 0.101 nan 8.230 nan 0.000 0.457 309 Q N 0.134 119.873 119.800 -0.101 0.000 2.135 309 Q HA -0.282 4.059 4.340 0.001 0.000 0.204 309 Q C 1.891 177.802 176.000 -0.150 0.000 0.981 309 Q CA 1.783 57.520 55.803 -0.110 0.000 0.856 309 Q CB -0.026 28.655 28.738 -0.096 0.000 0.902 309 Q HN 0.480 nan 8.270 nan 0.000 0.425 310 E N 0.442 120.518 120.200 -0.208 0.000 2.021 310 E HA -0.286 4.065 4.350 0.001 0.000 0.200 310 E C 1.937 178.406 176.600 -0.218 0.000 1.015 310 E CA 1.335 57.595 56.400 -0.233 0.000 0.824 310 E CB -0.173 29.324 29.700 -0.338 0.000 0.762 310 E HN 0.381 nan 8.360 nan 0.000 0.454 311 A N 0.764 123.453 122.820 -0.218 0.000 1.917 311 A HA -0.269 4.051 4.320 0.001 0.000 0.219 311 A C 2.148 179.556 177.584 -0.293 0.000 1.182 311 A CA 1.760 53.649 52.037 -0.246 0.000 0.633 311 A CB -0.631 18.248 19.000 -0.201 0.000 0.819 311 A HN 0.326 nan 8.150 nan 0.000 0.448 312 Q N -0.305 119.363 119.800 -0.220 0.000 2.061 312 Q HA -0.143 4.197 4.340 0.001 0.000 0.204 312 Q C 2.380 178.267 176.000 -0.189 0.000 0.984 312 Q CA 1.820 57.507 55.803 -0.194 0.000 0.846 312 Q CB -0.895 27.770 28.738 -0.122 0.000 0.902 312 Q HN 0.533 nan 8.270 nan 0.000 0.421 313 V N 0.825 120.634 119.914 -0.175 0.000 2.270 313 V HA -0.226 3.894 4.120 0.001 0.000 0.245 313 V C 2.356 178.321 176.094 -0.215 0.000 1.043 313 V CA 1.672 63.862 62.300 -0.183 0.000 1.014 313 V CB -0.590 31.130 31.823 -0.172 0.000 0.645 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 M N -0.544 118.921 119.600 -0.224 0.000 2.435 314 M HA -0.197 4.283 4.480 0.001 0.000 0.262 314 M C 2.083 178.246 176.300 -0.229 0.000 1.065 314 M CA 1.587 56.760 55.300 -0.211 0.000 1.076 314 M CB -0.434 32.043 32.600 -0.204 0.000 1.403 314 M HN 0.298 nan 8.290 nan 0.000 0.454 315 K N 0.305 120.512 120.400 -0.322 0.000 2.062 315 K HA -0.093 4.227 4.320 0.001 0.000 0.205 315 K C 1.757 178.318 176.600 -0.064 0.000 1.051 315 K CA 1.096 57.186 56.287 -0.328 0.000 0.941 315 K CB 0.046 32.258 32.500 -0.480 0.000 0.719 315 K HN 0.224 nan 8.250 nan 0.000 0.440 316 K N 0.324 120.676 120.400 -0.079 0.000 2.365 316 K HA 0.111 4.432 4.320 0.001 0.000 0.197 316 K C 0.129 176.745 176.600 0.027 0.000 1.042 316 K CA 0.401 56.679 56.287 -0.015 0.000 0.987 316 K CB 0.389 32.861 32.500 -0.047 0.000 0.779 316 K HN -0.006 nan 8.250 nan 0.000 0.484 317 L N 2.888 124.110 121.223 -0.002 0.000 2.335 317 L HA 0.317 4.658 4.340 0.001 0.000 0.268 317 L C -0.713 176.213 176.870 0.094 0.000 1.037 317 L CA -0.505 54.413 54.840 0.131 0.000 0.895 317 L CB 0.648 42.677 42.059 -0.051 0.000 1.266 317 L HN 0.008 nan 8.230 nan 0.000 0.439 318 R N 2.393 122.943 120.500 0.084 0.000 2.494 318 R HA 0.638 4.979 4.340 0.001 0.000 0.305 318 R C -0.994 175.053 176.300 -0.421 0.000 0.959 318 R CA -0.842 55.200 56.100 -0.095 0.000 0.864 318 R CB 2.673 32.995 30.300 0.038 0.000 1.159 318 R HN 0.443 nan 8.270 nan 0.000 0.446 319 H N 1.847 120.622 119.070 -0.492 0.000 3.114 319 H HA -0.036 4.520 4.556 0.001 0.000 0.325 319 H C 0.148 175.307 175.328 -0.283 0.000 1.206 319 H CA -0.172 55.535 56.048 -0.569 0.000 1.316 319 H CB 1.717 30.831 29.762 -1.080 0.000 1.981 319 H HN 0.850 nan 8.280 nan 0.000 0.527 320 E N 2.152 122.004 120.200 -0.580 0.000 2.393 320 E HA -0.141 4.210 4.350 0.001 0.000 0.201 320 E C 0.079 176.652 176.600 -0.045 0.000 1.025 320 E CA 0.930 57.175 56.400 -0.259 0.000 0.856 320 E CB 0.204 29.747 29.700 -0.261 0.000 0.771 320 E HN 0.201 nan 8.360 nan 0.000 0.526 321 K N 0.606 121.132 120.400 0.211 0.000 2.414 321 K HA 0.320 4.641 4.320 0.001 0.000 0.204 321 K C -0.009 176.619 176.600 0.046 0.000 1.026 321 K CA -0.008 56.364 56.287 0.143 0.000 1.108 321 K CB 0.865 33.460 32.500 0.158 0.000 0.855 321 K HN 0.183 nan 8.250 nan 0.000 0.517 322 L N 1.363 122.592 121.223 0.011 0.000 2.334 322 L HA 0.400 4.740 4.340 0.001 0.000 0.273 322 L C 0.536 177.373 176.870 -0.055 0.000 1.013 322 L CA -1.525 53.291 54.840 -0.040 0.000 0.816 322 L CB 1.787 43.807 42.059 -0.064 0.000 1.278 322 L HN -0.220 nan 8.230 nan 0.000 0.431 323 V N 0.549 120.428 119.914 -0.059 0.000 2.872 323 V HA -0.073 4.047 4.120 0.001 0.000 0.302 323 V C 0.105 176.141 176.094 -0.096 0.000 1.166 323 V CA -0.326 61.931 62.300 -0.072 0.000 1.298 323 V CB -0.328 31.462 31.823 -0.055 0.000 0.894 323 V HN 0.990 nan 8.190 nan 0.000 0.509 324 Q N 3.531 123.245 119.800 -0.143 0.000 2.307 324 Q HA 0.672 5.012 4.340 0.001 0.000 0.262 324 Q C -0.811 175.043 176.000 -0.242 0.000 0.961 324 Q CA -1.064 54.642 55.803 -0.160 0.000 0.882 324 Q CB 1.911 30.575 28.738 -0.123 0.000 1.264 324 Q HN 0.738 nan 8.270 nan 0.000 0.446 325 L N 3.939 125.099 121.223 -0.106 0.000 2.462 325 L HA 0.055 4.396 4.340 0.001 0.000 0.272 325 L C -0.440 176.513 176.870 0.139 0.000 1.166 325 L CA 0.407 55.215 54.840 -0.053 0.000 0.880 325 L CB 0.047 42.034 42.059 -0.120 0.000 1.142 325 L HN 0.726 nan 8.230 nan 0.000 0.473 326 Y N 4.425 124.778 120.300 0.088 0.000 2.190 326 Y HA 0.496 5.047 4.550 0.001 0.000 0.290 326 Y C 1.172 177.110 175.900 0.062 0.000 1.115 326 Y CA 0.448 58.558 58.100 0.015 0.000 1.107 326 Y CB -0.544 37.744 38.460 -0.287 0.000 1.033 326 Y HN 0.714 nan 8.280 nan 0.000 0.502 327 A N -0.923 121.937 122.820 0.066 0.000 2.568 327 A HA 0.724 5.045 4.320 0.001 0.000 0.291 327 A C -1.452 176.177 177.584 0.076 0.000 1.159 327 A CA -0.021 52.086 52.037 0.117 0.000 0.679 327 A CB 1.010 19.907 19.000 -0.172 0.000 1.285 327 A HN 0.208 nan 8.150 nan 0.000 0.428 328 V N -2.713 117.273 119.914 0.121 0.000 3.078 328 V HA 0.891 5.011 4.120 0.001 0.000 0.311 328 V C -1.219 174.938 176.094 0.105 0.000 1.138 328 V CA -0.762 61.599 62.300 0.101 0.000 1.007 328 V CB 1.568 33.444 31.823 0.088 0.000 1.045 328 V HN 0.988 nan 8.190 nan 0.000 0.432 329 V N 3.078 123.069 119.914 0.129 0.000 2.349 329 V HA 0.442 4.563 4.120 0.001 0.000 0.284 329 V C 0.781 176.945 176.094 0.117 0.000 1.014 329 V CA 0.477 62.855 62.300 0.130 0.000 0.826 329 V CB 1.397 33.327 31.823 0.180 0.000 1.009 329 V HN 1.158 nan 8.190 nan 0.000 0.431 330 S N 2.265 118.016 115.700 0.085 0.000 2.602 330 S HA 0.429 4.900 4.470 0.001 0.000 0.246 330 S C -0.057 174.564 174.600 0.035 0.000 1.009 330 S CA -0.375 57.860 58.200 0.060 0.000 1.052 330 S CB -0.071 63.164 63.200 0.059 0.000 0.778 330 S HN 0.734 nan 8.310 nan 0.000 0.455 331 E N 1.356 121.574 120.200 0.031 0.000 2.321 331 E HA 0.254 4.605 4.350 0.001 0.000 0.278 331 E C -1.136 175.461 176.600 -0.006 0.000 0.902 331 E CA -0.429 55.976 56.400 0.008 0.000 0.758 331 E CB 1.031 30.742 29.700 0.020 0.000 1.213 331 E HN 0.196 nan 8.360 nan 0.000 0.426 332 E N 3.393 123.568 120.200 -0.042 0.000 2.829 332 E HA -0.017 4.334 4.350 0.001 0.000 0.264 332 E C -1.988 174.601 176.600 -0.019 0.000 0.922 332 E CA -0.397 55.964 56.400 -0.066 0.000 0.960 332 E CB -0.356 29.306 29.700 -0.064 0.000 0.918 332 E HN 0.303 nan 8.360 nan 0.000 0.497 333 P HA 0.163 nan 4.420 nan 0.000 0.271 333 P C -0.081 177.120 177.300 -0.165 0.000 1.216 333 P CA -0.011 63.012 63.100 -0.128 0.000 0.771 333 P CB 0.471 32.116 31.700 -0.092 0.000 0.864 334 I N 2.935 123.283 120.570 -0.369 0.000 2.577 334 I HA 0.297 4.467 4.170 0.001 0.000 0.300 334 I C -0.317 175.494 176.117 -0.510 0.000 0.990 334 I CA -0.347 60.776 61.300 -0.294 0.000 1.283 334 I CB 0.594 38.408 38.000 -0.310 0.000 1.411 334 I HN 0.299 nan 8.210 nan 0.000 0.515 335 Y N 4.912 125.196 120.300 -0.027 0.000 2.396 335 Y HA 0.533 5.083 4.550 0.001 0.000 0.332 335 Y C -0.414 175.534 175.900 0.080 0.000 1.034 335 Y CA -0.565 57.550 58.100 0.025 0.000 1.057 335 Y CB 1.480 39.930 38.460 -0.017 0.000 1.220 335 Y HN 0.251 nan 8.280 nan 0.000 0.440 336 I N 4.093 124.817 120.570 0.256 0.000 2.377 336 I HA 0.545 4.716 4.170 0.001 0.000 0.293 336 I C -0.913 175.271 176.117 0.112 0.000 0.987 336 I CA -1.053 60.343 61.300 0.159 0.000 1.185 336 I CB 1.471 39.547 38.000 0.127 0.000 1.341 336 I HN 0.268 nan 8.210 nan 0.000 0.455 337 V N 7.165 127.101 119.914 0.037 0.000 2.483 337 V HA 0.527 4.648 4.120 0.001 0.000 0.297 337 V C 0.082 176.159 176.094 -0.029 0.000 1.027 337 V CA -0.556 61.740 62.300 -0.006 0.000 0.855 337 V CB 1.576 33.311 31.823 -0.147 0.000 0.995 337 V HN 0.692 nan 8.190 nan 0.000 0.424 338 M N 2.433 122.020 119.600 -0.023 0.000 2.846 338 M HA 0.692 5.173 4.480 0.001 0.000 0.282 338 M C -0.396 175.793 176.300 -0.185 0.000 1.266 338 M CA -0.873 54.318 55.300 -0.182 0.000 0.766 338 M CB 2.012 34.519 32.600 -0.154 0.000 1.739 338 M HN 0.712 nan 8.290 nan 0.000 0.442 339 E N 1.149 121.049 120.200 -0.500 0.000 2.376 339 E HA 0.128 4.478 4.350 0.001 0.000 0.266 339 E C -1.560 175.093 176.600 0.088 0.000 1.009 339 E CA -0.382 55.915 56.400 -0.172 0.000 0.902 339 E CB 0.506 30.058 29.700 -0.246 0.000 0.972 339 E HN 0.527 nan 8.360 nan 0.000 0.439 340 Y N 4.401 124.756 120.300 0.091 0.000 2.359 340 Y HA 0.133 4.683 4.550 0.001 0.000 0.330 340 Y C -0.383 175.547 175.900 0.051 0.000 1.143 340 Y CA -0.542 57.603 58.100 0.074 0.000 1.318 340 Y CB 0.797 39.319 38.460 0.103 0.000 1.234 340 Y HN 0.515 nan 8.280 nan 0.000 0.522 341 M N 5.979 125.258 119.600 -0.536 0.000 2.066 341 M HA 0.151 4.632 4.480 0.001 0.000 0.340 341 M C 1.039 176.846 176.300 -0.821 0.000 1.053 341 M CA -0.289 54.725 55.300 -0.476 0.000 0.983 341 M CB 1.121 33.561 32.600 -0.267 0.000 1.520 341 M HN 0.841 nan 8.290 nan 0.000 0.428 342 S N 2.183 117.590 115.700 -0.488 0.000 2.442 342 S HA -0.087 4.383 4.470 0.001 0.000 0.236 342 S C 1.228 175.723 174.600 -0.176 0.000 1.007 342 S CA 0.935 58.970 58.200 -0.274 0.000 0.965 342 S CB -0.076 63.127 63.200 0.004 0.000 0.773 342 S HN 0.652 nan 8.310 nan 0.000 0.504 343 K N 1.018 121.284 120.400 -0.223 0.000 2.358 343 K HA 0.421 4.741 4.320 0.001 0.000 0.200 343 K C 1.270 177.795 176.600 -0.124 0.000 1.030 343 K CA 0.372 56.567 56.287 -0.153 0.000 1.097 343 K CB 0.504 32.783 32.500 -0.368 0.000 0.862 343 K HN 0.434 nan 8.250 nan 0.000 0.534 344 G N 0.927 109.614 108.800 -0.188 0.000 2.547 344 G HA2 -0.369 3.592 3.960 0.001 0.000 0.271 344 G HA3 -0.369 3.592 3.960 0.001 0.000 0.271 344 G C -0.065 174.807 174.900 -0.048 0.000 1.209 344 G CA -0.115 44.916 45.100 -0.115 0.000 0.959 344 G HN 0.402 nan 8.290 nan 0.000 0.563 345 C N 0.082 119.396 119.300 0.024 0.000 2.401 345 C HA 0.677 5.138 4.460 0.001 0.000 0.365 345 C C 2.235 177.292 174.990 0.113 0.000 1.250 345 C CA 0.213 59.291 59.018 0.099 0.000 2.131 345 C CB 0.490 28.305 27.740 0.125 0.000 2.445 345 C HN 1.299 nan 8.230 nan 0.000 0.550 346 L N 4.420 125.707 121.223 0.105 0.000 2.083 346 L HA -0.004 4.337 4.340 0.001 0.000 0.209 346 L C 1.909 178.886 176.870 0.178 0.000 1.083 346 L CA 1.875 56.793 54.840 0.130 0.000 0.752 346 L CB -0.804 41.306 42.059 0.084 0.000 0.899 346 L HN 0.878 nan 8.230 nan 0.000 0.433 347 L N -0.385 120.919 121.223 0.136 0.000 1.994 347 L HA -0.217 4.123 4.340 0.001 0.000 0.208 347 L C 2.045 178.986 176.870 0.119 0.000 1.071 347 L CA 1.995 56.909 54.840 0.123 0.000 0.745 347 L CB -0.963 41.156 42.059 0.100 0.000 0.892 347 L HN 0.283 nan 8.230 nan 0.000 0.431 348 D N -0.994 119.476 120.400 0.117 0.000 2.133 348 D HA -0.288 4.353 4.640 0.001 0.000 0.192 348 D C 1.996 178.381 176.300 0.143 0.000 1.001 348 D CA 1.778 55.843 54.000 0.107 0.000 0.844 348 D CB -0.361 40.501 40.800 0.104 0.000 0.944 348 D HN 0.407 nan 8.370 nan 0.000 0.447 349 F N 0.433 120.396 119.950 0.022 0.000 2.186 349 F HA 0.003 4.530 4.527 0.001 0.000 0.299 349 F C 1.947 177.760 175.800 0.021 0.000 1.090 349 F CA 0.901 58.913 58.000 0.021 0.000 1.307 349 F CB -0.036 38.977 39.000 0.021 0.000 1.019 349 F HN -0.075 nan 8.300 nan 0.000 0.489 350 L N -0.462 120.811 121.223 0.084 0.000 2.240 350 L HA -0.085 4.255 4.340 0.001 0.000 0.211 350 L C 2.119 178.954 176.870 -0.059 0.000 1.106 350 L CA 0.986 55.817 54.840 -0.015 0.000 0.793 350 L CB -0.401 41.700 42.059 0.069 0.000 0.927 350 L HN -0.015 nan 8.230 nan 0.000 0.446 351 K N -0.176 120.210 120.400 -0.023 0.000 2.262 351 K HA 0.080 4.401 4.320 0.001 0.000 0.200 351 K C 1.216 177.779 176.600 -0.061 0.000 1.049 351 K CA 0.435 56.707 56.287 -0.026 0.000 0.979 351 K CB 0.061 32.568 32.500 0.010 0.000 0.773 351 K HN 0.273 nan 8.250 nan 0.000 0.474 352 G N 0.367 109.118 108.800 -0.081 0.000 2.525 352 G HA2 -0.040 3.920 3.960 0.001 0.000 0.287 352 G HA3 -0.040 3.920 3.960 0.001 0.000 0.287 352 G C 0.467 175.281 174.900 -0.145 0.000 1.350 352 G CA -0.201 44.847 45.100 -0.086 0.000 1.039 352 G HN 0.220 nan 8.290 nan 0.000 0.513 353 E N -1.054 119.082 120.200 -0.108 0.000 2.200 353 E HA -0.281 4.070 4.350 0.001 0.000 0.211 353 E C 2.108 178.607 176.600 -0.168 0.000 1.048 353 E CA 1.997 58.333 56.400 -0.107 0.000 0.851 353 E CB -0.132 29.550 29.700 -0.029 0.000 0.747 353 E HN 0.307 nan 8.360 nan 0.000 0.462 354 M N -0.037 119.397 119.600 -0.277 0.000 2.419 354 M HA 0.069 4.550 4.480 0.001 0.000 0.264 354 M C 2.297 178.356 176.300 -0.402 0.000 1.082 354 M CA 1.114 56.193 55.300 -0.368 0.000 1.119 354 M CB -1.083 31.020 32.600 -0.828 0.000 1.398 354 M HN 0.346 nan 8.290 nan 0.000 0.453 355 G N 2.581 111.141 108.800 -0.401 0.000 2.703 355 G HA2 -0.315 3.646 3.960 0.001 0.000 0.222 355 G HA3 -0.315 3.646 3.960 0.001 0.000 0.222 355 G C 1.484 176.237 174.900 -0.246 0.000 1.183 355 G CA 1.722 46.660 45.100 -0.270 0.000 0.775 355 G HN 0.614 nan 8.290 nan 0.000 0.615 356 K N -0.189 119.993 120.400 -0.363 0.000 2.442 356 K HA -0.023 4.297 4.320 0.001 0.000 0.198 356 K C 1.647 177.940 176.600 -0.512 0.000 1.042 356 K CA 1.165 57.174 56.287 -0.462 0.000 0.958 356 K CB -0.293 31.848 32.500 -0.599 0.000 0.766 356 K HN 0.553 nan 8.250 nan 0.000 0.474 357 Y N 1.179 121.445 120.300 -0.056 0.000 2.458 357 Y HA 0.270 4.820 4.550 0.001 0.000 0.254 357 Y C 0.778 176.671 175.900 -0.010 0.000 1.120 357 Y CA -0.865 57.219 58.100 -0.027 0.000 1.282 357 Y CB 0.386 38.833 38.460 -0.022 0.000 1.109 357 Y HN -0.180 nan 8.280 nan 0.000 0.526 358 L N 2.451 123.716 121.223 0.070 0.000 2.499 358 L HA 0.065 4.406 4.340 0.001 0.000 0.273 358 L C 0.244 177.157 176.870 0.072 0.000 1.195 358 L CA 0.271 55.155 54.840 0.073 0.000 0.882 358 L CB 0.194 42.279 42.059 0.043 0.000 1.133 358 L HN 0.145 nan 8.230 nan 0.000 0.483 359 R N 1.846 122.397 120.500 0.085 0.000 3.018 359 R HA 0.315 4.656 4.340 0.001 0.000 0.243 359 R C 0.672 177.018 176.300 0.077 0.000 1.315 359 R CA -1.030 55.127 56.100 0.096 0.000 1.039 359 R CB 0.340 30.717 30.300 0.129 0.000 1.315 359 R HN 0.356 nan 8.270 nan 0.000 0.492 360 L N 2.159 123.437 121.223 0.092 0.000 2.013 360 L HA -0.119 4.221 4.340 0.001 0.000 0.212 360 L C -0.912 176.005 176.870 0.078 0.000 1.073 360 L CA 2.288 57.161 54.840 0.055 0.000 0.753 360 L CB -1.086 40.980 42.059 0.012 0.000 0.890 360 L HN 0.508 nan 8.230 nan 0.000 0.432 361 P HA -0.157 nan 4.420 nan 0.000 0.220 361 P C 1.253 178.543 177.300 -0.017 0.000 1.148 361 P CA 1.125 64.082 63.100 -0.239 0.000 0.803 361 P CB 0.038 31.410 31.700 -0.546 0.000 0.782 362 Q N -0.950 118.858 119.800 0.013 0.000 2.187 362 Q HA 0.020 4.361 4.340 0.001 0.000 0.199 362 Q C 2.095 178.137 176.000 0.070 0.000 0.957 362 Q CA 1.034 56.869 55.803 0.053 0.000 0.857 362 Q CB -0.967 27.817 28.738 0.078 0.000 0.929 362 Q HN 0.259 nan 8.270 nan 0.000 0.453 363 L N -0.931 120.329 121.223 0.062 0.000 2.131 363 L HA -0.078 4.263 4.340 0.001 0.000 0.206 363 L C 2.019 178.896 176.870 0.012 0.000 1.087 363 L CA 0.467 55.331 54.840 0.041 0.000 0.767 363 L CB -0.335 41.738 42.059 0.022 0.000 0.917 363 L HN 0.065 nan 8.230 nan 0.000 0.441 364 V N 0.106 120.025 119.914 0.008 0.000 2.358 364 V HA -0.322 3.799 4.120 0.001 0.000 0.246 364 V C 2.099 178.220 176.094 0.045 0.000 1.047 364 V CA 2.201 64.478 62.300 -0.038 0.000 1.035 364 V CB -0.394 31.358 31.823 -0.117 0.000 0.658 364 V HN 0.476 nan 8.190 nan 0.000 0.452 365 D N -0.546 119.909 120.400 0.090 0.000 2.097 365 D HA -0.209 4.432 4.640 0.001 0.000 0.195 365 D C 2.236 178.579 176.300 0.072 0.000 0.989 365 D CA 1.598 55.649 54.000 0.085 0.000 0.827 365 D CB -0.094 40.752 40.800 0.076 0.000 0.966 365 D HN 0.351 nan 8.370 nan 0.000 0.456 366 M N 0.150 119.789 119.600 0.064 0.000 2.080 366 M HA -0.168 4.312 4.480 0.001 0.000 0.260 366 M C 2.406 178.753 176.300 0.078 0.000 1.068 366 M CA 1.569 56.905 55.300 0.060 0.000 1.109 366 M CB -0.336 32.300 32.600 0.059 0.000 1.342 366 M HN 0.117 nan 8.290 nan 0.000 0.405 367 A N 0.596 123.460 122.820 0.074 0.000 1.883 367 A HA -0.134 4.187 4.320 0.001 0.000 0.217 367 A C 2.414 180.141 177.584 0.237 0.000 1.186 367 A CA 2.187 54.302 52.037 0.129 0.000 0.624 367 A CB -1.112 17.913 19.000 0.041 0.000 0.822 367 A HN 0.518 nan 8.150 nan 0.000 0.444 368 A N -0.627 122.286 122.820 0.155 0.000 1.908 368 A HA -0.269 4.052 4.320 0.001 0.000 0.218 368 A C 2.128 179.783 177.584 0.120 0.000 1.181 368 A CA 1.862 53.983 52.037 0.141 0.000 0.627 368 A CB -0.686 18.374 19.000 0.101 0.000 0.818 368 A HN 0.702 nan 8.150 nan 0.000 0.445 369 Q N -0.488 119.372 119.800 0.101 0.000 2.030 369 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 369 Q C 2.118 178.163 176.000 0.076 0.000 0.986 369 Q CA 1.737 57.588 55.803 0.080 0.000 0.843 369 Q CB -0.420 28.353 28.738 0.058 0.000 0.904 369 Q HN 0.756 nan 8.270 nan 0.000 0.420 370 I N 0.958 121.595 120.570 0.112 0.000 2.142 370 I HA -0.290 3.881 4.170 0.001 0.000 0.240 370 I C 2.564 178.700 176.117 0.031 0.000 1.078 370 I CA 0.939 62.302 61.300 0.106 0.000 1.343 370 I CB -0.634 37.499 38.000 0.222 0.000 1.046 370 I HN 0.174 nan 8.210 nan 0.000 0.405 371 A N 0.194 123.073 122.820 0.098 0.000 1.940 371 A HA -0.342 3.979 4.320 0.001 0.000 0.221 371 A C 2.508 180.021 177.584 -0.119 0.000 1.190 371 A CA 2.723 54.668 52.037 -0.153 0.000 0.647 371 A CB -1.047 17.902 19.000 -0.085 0.000 0.821 371 A HN 0.468 nan 8.150 nan 0.000 0.457 372 S N -0.943 114.741 115.700 -0.026 0.000 2.368 372 S HA 0.003 4.474 4.470 0.001 0.000 0.224 372 S C 2.061 176.580 174.600 -0.135 0.000 1.029 372 S CA 1.724 59.917 58.200 -0.011 0.000 0.988 372 S CB -0.763 62.486 63.200 0.081 0.000 0.838 372 S HN 0.742 nan 8.310 nan 0.000 0.462 373 G N 1.397 110.114 108.800 -0.140 0.000 2.418 373 G HA2 -0.141 3.819 3.960 0.001 0.000 0.217 373 G HA3 -0.141 3.819 3.960 0.001 0.000 0.217 373 G C 1.467 176.200 174.900 -0.279 0.000 1.158 373 G CA 0.964 45.925 45.100 -0.232 0.000 0.771 373 G HN 0.428 nan 8.290 nan 0.000 0.545 374 M N 1.144 120.512 119.600 -0.386 0.000 2.296 374 M HA 0.151 4.632 4.480 0.001 0.000 0.265 374 M C 2.899 178.878 176.300 -0.535 0.000 1.064 374 M CA 0.844 55.712 55.300 -0.720 0.000 1.109 374 M CB -1.014 30.617 32.600 -1.615 0.000 1.396 374 M HN 0.321 nan 8.290 nan 0.000 0.430 375 A N -1.134 121.518 122.820 -0.279 0.000 1.969 375 A HA -0.209 4.112 4.320 0.001 0.000 0.218 375 A C 2.115 179.670 177.584 -0.049 0.000 1.169 375 A CA 1.152 53.157 52.037 -0.054 0.000 0.635 375 A CB -1.022 17.989 19.000 0.020 0.000 0.810 375 A HN 0.515 nan 8.150 nan 0.000 0.445 376 Y N 0.591 120.715 120.300 -0.294 0.000 2.181 376 Y HA -0.174 4.376 4.550 0.001 0.000 0.288 376 Y C 2.232 178.046 175.900 -0.143 0.000 1.146 376 Y CA 1.907 59.846 58.100 -0.268 0.000 1.164 376 Y CB -0.303 37.810 38.460 -0.578 0.000 0.982 376 Y HN 0.062 nan 8.280 nan 0.000 0.515 377 V N 0.745 120.604 119.914 -0.093 0.000 2.287 377 V HA -0.338 3.782 4.120 0.001 0.000 0.248 377 V C 2.319 178.391 176.094 -0.036 0.000 1.053 377 V CA 2.273 64.530 62.300 -0.071 0.000 1.027 377 V CB -0.807 31.029 31.823 0.022 0.000 0.646 377 V HN 0.473 nan 8.190 nan 0.000 0.447 378 E N 0.196 120.399 120.200 0.005 0.000 2.035 378 E HA -0.295 4.056 4.350 0.001 0.000 0.204 378 E C 2.465 179.065 176.600 0.000 0.000 1.025 378 E CA 2.010 58.454 56.400 0.074 0.000 0.835 378 E CB -0.163 29.628 29.700 0.153 0.000 0.764 378 E HN 0.492 nan 8.360 nan 0.000 0.457 379 R N -0.581 119.886 120.500 -0.054 0.000 2.139 379 R HA -0.136 4.205 4.340 0.001 0.000 0.243 379 R C 1.992 178.211 176.300 -0.135 0.000 1.145 379 R CA 1.352 57.402 56.100 -0.082 0.000 0.976 379 R CB -0.194 30.054 30.300 -0.087 0.000 0.866 379 R HN 0.331 nan 8.270 nan 0.000 0.449 380 M N 0.303 119.766 119.600 -0.228 0.000 2.618 380 M HA 0.037 4.518 4.480 0.001 0.000 0.240 380 M C -0.167 176.110 176.300 -0.039 0.000 1.123 380 M CA 0.481 55.659 55.300 -0.203 0.000 1.060 380 M CB -0.972 31.407 32.600 -0.368 0.000 1.535 380 M HN 0.174 nan 8.290 nan 0.000 0.507 381 N N -0.706 117.993 118.700 -0.001 0.000 2.708 381 N HA -0.257 4.484 4.740 0.001 0.000 0.249 381 N C -0.484 175.076 175.510 0.084 0.000 1.097 381 N CA 0.505 53.578 53.050 0.038 0.000 0.710 381 N CB -1.400 37.100 38.487 0.021 0.000 1.032 381 N HN 0.448 nan 8.380 nan 0.000 0.551 382 Y N -0.283 119.991 120.300 -0.043 0.000 2.519 382 Y HA 0.705 5.256 4.550 0.001 0.000 0.324 382 Y C -0.080 175.829 175.900 0.015 0.000 1.214 382 Y CA -0.710 57.372 58.100 -0.029 0.000 1.260 382 Y CB 1.313 39.738 38.460 -0.059 0.000 1.311 382 Y HN -0.175 nan 8.280 nan 0.000 0.505 383 V N 3.880 123.590 119.914 -0.339 0.000 2.760 383 V HA 0.153 4.274 4.120 0.001 0.000 0.309 383 V C 0.118 176.158 176.094 -0.089 0.000 1.077 383 V CA -0.627 61.612 62.300 -0.103 0.000 0.910 383 V CB 1.510 33.262 31.823 -0.119 0.000 1.008 383 V HN 0.971 nan 8.190 nan 0.000 0.424 384 H N 3.932 123.035 119.070 0.056 0.000 2.284 384 H HA 0.196 4.752 4.556 0.001 0.000 0.314 384 H C 1.420 176.757 175.328 0.015 0.000 1.058 384 H CA 2.005 58.102 56.048 0.081 0.000 1.394 384 H CB 0.509 30.322 29.762 0.084 0.000 1.431 384 H HN 0.717 nan 8.280 nan 0.000 0.537 385 R N -1.178 119.546 120.500 0.373 0.000 2.977 385 R HA -0.128 4.213 4.340 0.001 0.000 0.441 385 R C -0.506 175.949 176.300 0.258 0.000 0.457 385 R CA 1.102 57.352 56.100 0.249 0.000 1.432 385 R CB -1.341 28.883 30.300 -0.126 0.000 2.015 385 R HN 0.340 nan 8.270 nan 0.000 0.316 386 D N 0.380 121.037 120.400 0.428 0.000 2.940 386 D HA 0.130 4.770 4.640 0.001 0.000 0.366 386 D C -0.965 175.310 176.300 -0.042 0.000 1.446 386 D CA -0.445 53.653 54.000 0.162 0.000 0.780 386 D CB 0.373 41.195 40.800 0.037 0.000 1.206 386 D HN 0.023 nan 8.370 nan 0.000 0.454 387 L N 2.688 123.749 121.223 -0.269 0.000 2.700 387 L HA 0.121 4.461 4.340 0.001 0.000 0.276 387 L C 0.209 177.018 176.870 -0.101 0.000 1.200 387 L CA 1.319 55.935 54.840 -0.374 0.000 0.951 387 L CB -0.495 41.488 42.059 -0.125 0.000 1.226 387 L HN 0.350 nan 8.230 nan 0.000 0.489 388 R N 3.113 123.511 120.500 -0.169 0.000 2.828 388 R HA 0.546 4.886 4.340 0.001 0.000 0.280 388 R C 0.279 176.511 176.300 -0.114 0.000 1.020 388 R CA -0.389 55.640 56.100 -0.118 0.000 0.855 388 R CB 0.011 29.961 30.300 -0.582 0.000 1.278 388 R HN 0.238 nan 8.270 nan 0.000 0.495 389 A N 0.749 123.572 122.820 0.004 0.000 2.042 389 A HA -0.150 4.171 4.320 0.001 0.000 0.222 389 A C 1.962 179.549 177.584 0.005 0.000 1.167 389 A CA 2.272 54.327 52.037 0.030 0.000 0.649 389 A CB -0.830 18.233 19.000 0.106 0.000 0.809 389 A HN 0.821 nan 8.150 nan 0.000 0.457 390 A N -1.025 121.758 122.820 -0.062 0.000 2.169 390 A HA 0.031 4.351 4.320 0.001 0.000 0.212 390 A C 1.494 179.118 177.584 0.067 0.000 1.153 390 A CA 0.907 52.956 52.037 0.021 0.000 0.756 390 A CB -0.188 18.787 19.000 -0.042 0.000 0.813 390 A HN 0.490 nan 8.150 nan 0.000 0.471 391 N N -0.025 118.580 118.700 -0.158 0.000 2.203 391 N HA 0.171 4.911 4.740 0.001 0.000 0.207 391 N C -0.484 174.839 175.510 -0.312 0.000 1.130 391 N CA 0.132 52.909 53.050 -0.456 0.000 0.861 391 N CB 0.659 38.925 38.487 -0.368 0.000 1.005 391 N HN 0.237 nan 8.380 nan 0.000 0.507 392 I N 1.672 122.175 120.570 -0.111 0.000 2.385 392 I HA 0.322 4.492 4.170 0.001 0.000 0.294 392 I C 0.481 176.615 176.117 0.027 0.000 0.988 392 I CA -0.696 60.572 61.300 -0.054 0.000 1.265 392 I CB 1.122 39.108 38.000 -0.022 0.000 1.388 392 I HN -0.224 nan 8.210 nan 0.000 0.480 393 L N 5.756 126.989 121.223 0.016 0.000 2.343 393 L HA 0.602 4.943 4.340 0.001 0.000 0.275 393 L C -0.354 176.471 176.870 -0.076 0.000 1.056 393 L CA -0.821 54.025 54.840 0.009 0.000 0.804 393 L CB 1.815 43.889 42.059 0.025 0.000 1.203 393 L HN 0.234 nan 8.230 nan 0.000 0.440 394 V N 1.292 121.113 119.914 -0.156 0.000 2.540 394 V HA 0.799 4.919 4.120 0.001 0.000 0.302 394 V C 0.364 176.291 176.094 -0.278 0.000 1.035 394 V CA -0.378 61.759 62.300 -0.272 0.000 0.873 394 V CB 1.379 32.885 31.823 -0.529 0.000 0.992 394 V HN 0.926 nan 8.190 nan 0.000 0.428 395 G N 1.956 110.622 108.800 -0.223 0.000 3.262 395 G HA2 0.546 4.507 3.960 0.001 0.000 0.229 395 G HA3 0.546 4.507 3.960 0.001 0.000 0.229 395 G C -0.651 174.168 174.900 -0.135 0.000 1.280 395 G CA -0.588 44.406 45.100 -0.177 0.000 0.951 395 G HN 0.499 nan 8.290 nan 0.000 0.589 396 E N 0.997 121.156 120.200 -0.067 0.000 2.534 396 E HA -0.082 4.269 4.350 0.001 0.000 0.264 396 E C 0.696 177.277 176.600 -0.031 0.000 0.981 396 E CA 0.521 56.903 56.400 -0.030 0.000 0.948 396 E CB 0.249 29.953 29.700 0.007 0.000 0.934 396 E HN 0.692 nan 8.360 nan 0.000 0.459 397 N N 2.475 121.168 118.700 -0.010 0.000 2.758 397 N HA -0.257 4.484 4.740 0.001 0.000 0.248 397 N C -0.320 175.186 175.510 -0.007 0.000 1.076 397 N CA 0.441 53.493 53.050 0.004 0.000 0.696 397 N CB -0.862 37.629 38.487 0.007 0.000 0.979 397 N HN 0.606 nan 8.380 nan 0.000 0.550 398 L N -1.901 119.305 121.223 -0.029 0.000 3.858 398 L HA -0.265 4.076 4.340 0.001 0.000 0.425 398 L C 0.111 176.947 176.870 -0.056 0.000 1.177 398 L CA 0.485 55.294 54.840 -0.050 0.000 0.943 398 L CB -1.428 40.650 42.059 0.032 0.000 1.861 398 L HN 0.157 nan 8.230 nan 0.000 0.985 399 V N -0.000 119.873 119.914 -0.068 0.000 2.572 399 V HA 0.070 4.190 4.120 0.001 0.000 0.291 399 V C 0.760 176.811 176.094 -0.072 0.000 1.039 399 V CA 0.093 62.363 62.300 -0.050 0.000 1.055 399 V CB 1.203 33.003 31.823 -0.040 0.000 0.969 399 V HN 0.420 nan 8.190 nan 0.000 0.482 400 C N 5.805 125.081 119.300 -0.040 0.000 2.493 400 C HA 0.719 5.180 4.460 0.001 0.000 0.326 400 C C -0.089 174.889 174.990 -0.021 0.000 1.200 400 C CA -1.331 57.663 59.018 -0.040 0.000 1.739 400 C CB 1.300 29.029 27.740 -0.018 0.000 2.300 400 C HN 0.856 nan 8.230 nan 0.000 0.500 401 K N 1.196 121.578 120.400 -0.030 0.000 2.501 401 K HA 0.527 4.847 4.320 0.001 0.000 0.252 401 K C -1.411 175.166 176.600 -0.039 0.000 0.934 401 K CA -0.569 55.702 56.287 -0.027 0.000 0.797 401 K CB 2.275 34.755 32.500 -0.033 0.000 1.270 401 K HN 0.404 nan 8.250 nan 0.000 0.431 402 V N 2.438 122.327 119.914 -0.042 0.000 2.572 402 V HA 0.373 4.494 4.120 0.001 0.000 0.291 402 V C 0.099 176.160 176.094 -0.054 0.000 1.039 402 V CA 0.232 62.501 62.300 -0.053 0.000 1.055 402 V CB 0.910 32.709 31.823 -0.041 0.000 0.969 402 V HN 0.935 nan 8.190 nan 0.000 0.482 403 A N 4.319 127.074 122.820 -0.108 0.000 2.486 403 A HA 0.825 5.145 4.320 0.001 0.000 0.289 403 A C -1.149 176.296 177.584 -0.231 0.000 1.176 403 A CA -0.574 51.343 52.037 -0.199 0.000 0.757 403 A CB 1.922 20.720 19.000 -0.336 0.000 1.337 403 A HN 0.654 nan 8.150 nan 0.000 0.423 404 D N -0.451 119.760 120.400 -0.315 0.000 2.788 404 D HA 0.506 5.146 4.640 0.001 0.000 0.247 404 D C -1.204 174.947 176.300 -0.249 0.000 1.236 404 D CA -0.277 53.528 54.000 -0.324 0.000 0.898 404 D CB 0.875 41.519 40.800 -0.260 0.000 1.401 404 D HN 0.175 nan 8.370 nan 0.000 0.549 405 F N 1.461 121.400 119.950 -0.018 0.000 2.645 405 F HA 0.307 4.834 4.527 0.001 0.000 0.300 405 F C 1.966 177.754 175.800 -0.021 0.000 1.115 405 F CA -0.402 57.584 58.000 -0.024 0.000 1.355 405 F CB -0.142 38.848 39.000 -0.017 0.000 1.026 405 F HN 0.620 nan 8.300 nan 0.000 0.536 406 G N 1.178 110.025 108.800 0.078 0.000 2.341 406 G HA2 -0.322 3.638 3.960 0.001 0.000 0.292 406 G HA3 -0.322 3.638 3.960 0.001 0.000 0.292 406 G C 0.459 175.403 174.900 0.074 0.000 1.021 406 G CA 0.173 45.304 45.100 0.052 0.000 0.905 406 G HN 0.380 nan 8.290 nan 0.000 0.508 425 P HA 0.220 nan 4.420 nan 0.000 0.209 425 P C 0.600 177.962 177.300 0.103 0.000 1.843 425 P CA -0.112 63.009 63.100 0.034 0.000 0.985 425 P CB -0.342 31.297 31.700 -0.102 0.000 1.904 426 I N -1.017 119.660 120.570 0.178 0.000 2.394 426 I HA -0.144 4.026 4.170 0.001 0.000 0.251 426 I C 1.649 177.850 176.117 0.140 0.000 1.136 426 I CA 1.273 62.678 61.300 0.175 0.000 1.425 426 I CB -0.561 37.566 38.000 0.212 0.000 1.079 426 I HN -0.160 nan 8.210 nan 0.000 0.425 427 K N -0.165 120.346 120.400 0.185 0.000 2.362 427 K HA -0.161 4.160 4.320 0.001 0.000 0.202 427 K C 1.222 177.872 176.600 0.083 0.000 1.045 427 K CA 1.375 57.704 56.287 0.069 0.000 0.936 427 K CB -0.208 32.267 32.500 -0.041 0.000 0.747 427 K HN 0.601 nan 8.250 nan 0.000 0.467 428 W N 0.456 121.866 121.300 0.183 0.000 2.714 428 W HA 0.131 4.792 4.660 0.001 0.000 0.353 428 W C -0.213 176.458 176.519 0.253 0.000 0.999 428 W CA -0.088 57.400 57.345 0.238 0.000 1.629 428 W CB 0.886 30.428 29.460 0.138 0.000 1.106 428 W HN -0.262 nan 8.180 nan 0.000 0.545 429 T N 1.362 116.087 114.554 0.285 0.000 2.779 429 T HA 0.555 4.905 4.350 0.001 0.000 0.280 429 T C 0.292 174.790 174.700 -0.336 0.000 0.987 429 T CA -0.272 61.851 62.100 0.038 0.000 0.966 429 T CB 2.095 70.948 68.868 -0.026 0.000 0.933 429 T HN -0.023 nan 8.240 nan 0.000 0.442 430 A N 5.259 127.715 122.820 -0.606 0.000 2.520 430 A HA 0.362 4.683 4.320 0.001 0.000 0.235 430 A C -1.228 175.843 177.584 -0.855 0.000 1.065 430 A CA -0.894 50.385 52.037 -1.263 0.000 0.764 430 A CB -0.098 18.509 19.000 -0.655 0.000 1.002 430 A HN 0.522 nan 8.150 nan 0.000 0.502 431 P HA -0.165 nan 4.420 nan 0.000 0.214 431 P C 1.398 178.414 177.300 -0.473 0.000 1.162 431 P CA 1.444 64.196 63.100 -0.579 0.000 0.874 431 P CB -0.082 31.321 31.700 -0.496 0.000 0.784 432 E N 0.699 120.666 120.200 -0.388 0.000 2.233 432 E HA -0.230 4.121 4.350 0.001 0.000 0.199 432 E C 1.726 178.137 176.600 -0.314 0.000 1.004 432 E CA 2.067 58.315 56.400 -0.252 0.000 0.819 432 E CB -1.127 28.521 29.700 -0.086 0.000 0.738 432 E HN 0.197 nan 8.360 nan 0.000 0.478 433 A N 1.764 124.312 122.820 -0.454 0.000 1.878 433 A HA 0.310 4.631 4.320 0.001 0.000 0.213 433 A C 2.544 179.831 177.584 -0.496 0.000 1.192 433 A CA 1.586 53.195 52.037 -0.713 0.000 0.619 433 A CB -0.673 17.623 19.000 -1.174 0.000 0.837 433 A HN 0.394 nan 8.150 nan 0.000 0.446 434 A N -0.456 122.181 122.820 -0.304 0.000 1.978 434 A HA -0.026 4.295 4.320 0.001 0.000 0.220 434 A C 2.107 179.569 177.584 -0.204 0.000 1.170 434 A CA 1.640 53.651 52.037 -0.043 0.000 0.636 434 A CB -0.423 18.556 19.000 -0.034 0.000 0.810 434 A HN 0.473 nan 8.150 nan 0.000 0.448 435 L N -3.218 117.773 121.223 -0.388 0.000 2.296 435 L HA 0.073 4.414 4.340 0.001 0.000 0.193 435 L C 1.735 178.371 176.870 -0.390 0.000 1.123 435 L CA 0.607 55.108 54.840 -0.566 0.000 0.805 435 L CB -0.351 41.027 42.059 -1.134 0.000 1.004 435 L HN 0.405 nan 8.230 nan 0.000 0.478 436 Y N 0.372 120.619 120.300 -0.087 0.000 2.468 436 Y HA 0.336 4.886 4.550 0.001 0.000 0.268 436 Y C 1.621 177.505 175.900 -0.027 0.000 1.177 436 Y CA -0.298 57.768 58.100 -0.056 0.000 1.265 436 Y CB -0.693 37.731 38.460 -0.060 0.000 1.103 436 Y HN 0.326 nan 8.280 nan 0.000 0.522 437 G N 1.302 110.137 108.800 0.059 0.000 2.233 437 G HA2 -0.390 3.570 3.960 0.001 0.000 0.270 437 G HA3 -0.390 3.570 3.960 0.001 0.000 0.270 437 G C 0.717 175.707 174.900 0.150 0.000 1.011 437 G CA 0.214 45.406 45.100 0.154 0.000 0.762 437 G HN 0.425 nan 8.290 nan 0.000 0.511 438 R N 0.054 120.565 120.500 0.018 0.000 3.268 438 R HA 0.355 4.695 4.340 0.001 0.000 0.217 438 R C -0.291 175.976 176.300 -0.055 0.000 1.568 438 R CA -0.491 55.627 56.100 0.030 0.000 1.322 438 R CB -0.579 29.743 30.300 0.038 0.000 1.280 438 R HN 0.154 nan 8.270 nan 0.000 0.667 439 F N 1.563 121.534 119.950 0.036 0.000 2.467 439 F HA 0.139 4.666 4.527 0.001 0.000 0.362 439 F C 1.113 176.928 175.800 0.025 0.000 1.090 439 F CA 0.497 58.517 58.000 0.034 0.000 1.202 439 F CB 1.297 40.314 39.000 0.029 0.000 1.113 439 F HN 0.324 nan 8.300 nan 0.000 0.541 440 T N 0.072 114.741 114.554 0.192 0.000 2.731 440 T HA 0.275 4.626 4.350 0.001 0.000 0.300 440 T C 0.556 175.352 174.700 0.160 0.000 1.283 440 T CA -0.784 61.397 62.100 0.135 0.000 1.005 440 T CB 0.932 69.851 68.868 0.084 0.000 1.420 440 T HN 0.315 nan 8.240 nan 0.000 0.503 441 I N 0.878 121.535 120.570 0.144 0.000 2.290 441 I HA -0.141 4.029 4.170 0.001 0.000 0.253 441 I C 1.830 178.049 176.117 0.169 0.000 1.112 441 I CA 1.722 63.144 61.300 0.202 0.000 1.377 441 I CB -0.502 37.603 38.000 0.175 0.000 1.060 441 I HN 0.550 nan 8.210 nan 0.000 0.428 442 K N -0.211 120.248 120.400 0.099 0.000 2.314 442 K HA 0.159 4.479 4.320 0.001 0.000 0.198 442 K C 2.082 178.757 176.600 0.125 0.000 1.045 442 K CA 1.082 57.403 56.287 0.057 0.000 0.988 442 K CB -0.245 32.276 32.500 0.034 0.000 0.783 442 K HN 0.522 nan 8.250 nan 0.000 0.484 443 S N 0.793 116.575 115.700 0.137 0.000 2.496 443 S HA -0.022 4.448 4.470 0.001 0.000 0.224 443 S C 1.345 176.118 174.600 0.287 0.000 0.996 443 S CA 0.493 58.788 58.200 0.159 0.000 0.927 443 S CB 0.063 63.263 63.200 -0.000 0.000 0.774 443 S HN 0.079 nan 8.310 nan 0.000 0.524 444 D N 1.930 122.518 120.400 0.314 0.000 2.149 444 D HA 0.011 4.652 4.640 0.001 0.000 0.201 444 D C 2.073 178.677 176.300 0.507 0.000 0.972 444 D CA 0.688 54.951 54.000 0.438 0.000 0.835 444 D CB -0.321 40.781 40.800 0.502 0.000 0.966 444 D HN 0.266 nan 8.370 nan 0.000 0.476 445 V N 1.120 121.146 119.914 0.186 0.000 2.287 445 V HA -0.227 3.893 4.120 0.001 0.000 0.248 445 V C 2.253 178.474 176.094 0.212 0.000 1.053 445 V CA 1.422 63.650 62.300 -0.120 0.000 1.027 445 V CB -0.547 31.014 31.823 -0.437 0.000 0.646 445 V HN 0.408 nan 8.190 nan 0.000 0.447 446 W N 0.995 122.379 121.300 0.140 0.000 2.305 446 W HA -0.257 4.404 4.660 0.001 0.000 0.308 446 W C 2.493 179.246 176.519 0.390 0.000 1.226 446 W CA 2.323 59.841 57.345 0.288 0.000 1.253 446 W CB -0.494 29.109 29.460 0.238 0.000 1.146 446 W HN 0.334 nan 8.180 nan 0.000 0.507 447 S N 0.313 116.403 115.700 0.650 0.000 2.383 447 S HA -0.188 4.282 4.470 0.001 0.000 0.227 447 S C 1.508 176.398 174.600 0.484 0.000 1.026 447 S CA 1.344 59.902 58.200 0.598 0.000 0.981 447 S CB -0.918 62.575 63.200 0.488 0.000 0.818 447 S HN 0.297 nan 8.310 nan 0.000 0.472 448 F N 2.636 122.760 119.950 0.291 0.000 2.126 448 F HA -0.047 4.481 4.527 0.001 0.000 0.299 448 F C 2.286 178.144 175.800 0.096 0.000 1.096 448 F CA 1.333 59.462 58.000 0.215 0.000 1.255 448 F CB -0.979 38.180 39.000 0.266 0.000 0.997 448 F HN 0.232 nan 8.300 nan 0.000 0.479 449 G N 0.737 109.583 108.800 0.077 0.000 2.432 449 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 449 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 449 G C 1.599 176.548 174.900 0.081 0.000 1.135 449 G CA 1.085 46.015 45.100 -0.283 0.000 0.767 449 G HN 0.364 nan 8.290 nan 0.000 0.550 450 I N 0.456 121.224 120.570 0.330 0.000 2.233 450 I HA -0.002 4.169 4.170 0.001 0.000 0.243 450 I C 2.665 178.857 176.117 0.124 0.000 1.093 450 I CA 0.480 61.920 61.300 0.234 0.000 1.380 450 I CB -1.305 36.771 38.000 0.125 0.000 1.067 450 I HN 0.151 nan 8.210 nan 0.000 0.413 451 L N 0.621 121.930 121.223 0.144 0.000 2.081 451 L HA -0.239 4.101 4.340 0.001 0.000 0.212 451 L C 2.631 179.420 176.870 -0.135 0.000 1.080 451 L CA 1.400 56.264 54.840 0.040 0.000 0.754 451 L CB -0.175 41.858 42.059 -0.044 0.000 0.893 451 L HN 0.178 nan 8.230 nan 0.000 0.433 452 L N -0.778 120.267 121.223 -0.297 0.000 2.127 452 L HA -0.232 4.109 4.340 0.001 0.000 0.211 452 L C 2.622 179.410 176.870 -0.137 0.000 1.089 452 L CA 1.919 56.578 54.840 -0.301 0.000 0.757 452 L CB -0.874 40.950 42.059 -0.392 0.000 0.899 452 L HN 0.515 nan 8.230 nan 0.000 0.434 453 T N -4.339 110.182 114.554 -0.056 0.000 2.985 453 T HA -0.112 4.238 4.350 0.001 0.000 0.266 453 T C 1.589 176.281 174.700 -0.012 0.000 1.076 453 T CA 0.652 62.742 62.100 -0.016 0.000 1.135 453 T CB -0.092 68.778 68.868 0.004 0.000 0.890 453 T HN 0.314 nan 8.240 nan 0.000 0.480 454 E N 0.999 121.209 120.200 0.017 0.000 2.051 454 E HA -0.008 4.342 4.350 0.001 0.000 0.192 454 E C 2.123 178.745 176.600 0.038 0.000 0.991 454 E CA 1.067 57.505 56.400 0.063 0.000 0.799 454 E CB -0.325 29.469 29.700 0.156 0.000 0.748 454 E HN 0.465 nan 8.360 nan 0.000 0.449 455 L N 0.420 121.647 121.223 0.007 0.000 2.131 455 L HA -0.151 4.189 4.340 0.001 0.000 0.210 455 L C 2.383 179.250 176.870 -0.005 0.000 1.092 455 L CA 1.514 56.353 54.840 -0.002 0.000 0.759 455 L CB -0.382 41.651 42.059 -0.043 0.000 0.903 455 L HN 0.290 nan 8.230 nan 0.000 0.435 456 T N -5.977 108.567 114.554 -0.017 0.000 3.086 456 T HA 0.023 4.373 4.350 0.001 0.000 0.250 456 T C 1.172 175.872 174.700 -0.000 0.000 1.074 456 T CA 0.587 62.681 62.100 -0.010 0.000 0.988 456 T CB -0.126 68.729 68.868 -0.021 0.000 0.988 456 T HN 0.340 nan 8.240 nan 0.000 0.530 457 T N -0.745 113.809 114.554 0.001 0.000 3.252 457 T HA 0.330 4.681 4.350 0.001 0.000 0.286 457 T C 0.175 174.878 174.700 0.004 0.000 1.013 457 T CA -0.763 61.337 62.100 0.001 0.000 0.914 457 T CB -0.549 68.316 68.868 -0.004 0.000 1.131 457 T HN 0.364 nan 8.240 nan 0.000 0.529 458 K N 1.264 121.668 120.400 0.006 0.000 3.148 458 K HA -0.142 4.179 4.320 0.001 0.000 0.267 458 K C 1.073 177.685 176.600 0.020 0.000 0.996 458 K CA 0.462 56.750 56.287 0.001 0.000 0.737 458 K CB -2.224 30.260 32.500 -0.027 0.000 1.308 458 K HN 0.998 nan 8.250 nan 0.000 0.470 459 G N -0.317 108.510 108.800 0.045 0.000 2.153 459 G HA2 -0.353 3.608 3.960 0.001 0.000 0.252 459 G HA3 -0.353 3.608 3.960 0.001 0.000 0.252 459 G C 0.030 174.980 174.900 0.083 0.000 0.994 459 G CA 0.174 45.322 45.100 0.080 0.000 0.698 459 G HN 0.237 nan 8.290 nan 0.000 0.521 460 R N -0.243 120.287 120.500 0.050 0.000 2.623 460 R HA 0.339 4.679 4.340 0.001 0.000 0.271 460 R C 0.972 177.301 176.300 0.048 0.000 1.043 460 R CA -0.567 55.559 56.100 0.042 0.000 1.083 460 R CB 0.397 30.705 30.300 0.013 0.000 0.974 460 R HN 0.183 nan 8.270 nan 0.000 0.436 461 V N 6.352 126.300 119.914 0.058 0.000 2.599 461 V HA 0.030 4.151 4.120 0.001 0.000 0.300 461 V C -1.691 174.352 176.094 -0.085 0.000 1.034 461 V CA -0.921 61.406 62.300 0.045 0.000 1.115 461 V CB 0.512 32.393 31.823 0.096 0.000 0.934 461 V HN 0.619 nan 8.190 nan 0.000 0.485 462 P HA 0.104 nan 4.420 nan 0.000 0.266 462 P C -0.719 176.474 177.300 -0.178 0.000 1.195 462 P CA 0.169 63.032 63.100 -0.395 0.000 0.768 462 P CB -0.037 31.259 31.700 -0.673 0.000 0.838 463 Y N -0.436 119.783 120.300 -0.136 0.000 3.038 463 Y HA -0.164 4.387 4.550 0.001 0.000 0.176 463 Y C -1.783 174.073 175.900 -0.074 0.000 1.628 463 Y CA -0.679 57.369 58.100 -0.086 0.000 1.020 463 Y CB -2.381 36.008 38.460 -0.119 0.000 1.423 463 Y HN 0.379 nan 8.280 nan 0.000 0.418 464 P HA 0.249 nan 4.420 nan 0.000 0.268 464 P C 1.257 178.570 177.300 0.022 0.000 1.205 464 P CA 1.573 64.687 63.100 0.023 0.000 0.771 464 P CB 1.295 33.000 31.700 0.008 0.000 0.858 465 G N 1.611 110.418 108.800 0.013 0.000 2.417 465 G HA2 -0.287 3.674 3.960 0.001 0.000 0.233 465 G HA3 -0.287 3.674 3.960 0.001 0.000 0.233 465 G C 0.187 175.078 174.900 -0.016 0.000 1.103 465 G CA 0.118 45.216 45.100 -0.003 0.000 0.647 465 G HN 0.501 nan 8.290 nan 0.000 0.512 466 M N 1.611 121.202 119.600 -0.015 0.000 2.233 466 M HA 0.521 5.002 4.480 0.001 0.000 0.350 466 M C 0.818 177.097 176.300 -0.035 0.000 1.176 466 M CA -0.305 54.967 55.300 -0.047 0.000 1.150 466 M CB 1.592 34.140 32.600 -0.086 0.000 1.530 466 M HN 0.576 nan 8.290 nan 0.000 0.459 467 V N 0.621 120.504 119.914 -0.051 0.000 2.732 467 V HA 0.437 4.557 4.120 0.001 0.000 0.310 467 V C 0.800 176.860 176.094 -0.056 0.000 1.053 467 V CA -0.897 61.383 62.300 -0.033 0.000 0.957 467 V CB 1.447 33.257 31.823 -0.022 0.000 1.018 467 V HN 0.872 nan 8.190 nan 0.000 0.452 468 N N 1.856 120.538 118.700 -0.030 0.000 2.112 468 N HA -0.282 4.459 4.740 0.001 0.000 0.200 468 N C 1.691 177.156 175.510 -0.076 0.000 1.011 468 N CA 2.643 55.669 53.050 -0.039 0.000 0.891 468 N CB -0.803 37.691 38.487 0.012 0.000 1.060 468 N HN 0.891 nan 8.380 nan 0.000 0.478 469 R N 1.163 121.626 120.500 -0.062 0.000 2.120 469 R HA 0.006 4.347 4.340 0.001 0.000 0.234 469 R C 1.883 178.124 176.300 -0.099 0.000 1.123 469 R CA 1.391 57.447 56.100 -0.073 0.000 0.975 469 R CB -0.263 30.004 30.300 -0.054 0.000 0.866 469 R HN 0.371 nan 8.270 nan 0.000 0.446 470 E N -0.841 119.293 120.200 -0.109 0.000 2.150 470 E HA -0.128 4.222 4.350 0.001 0.000 0.193 470 E C 1.616 178.099 176.600 -0.196 0.000 0.985 470 E CA 1.275 57.593 56.400 -0.137 0.000 0.814 470 E CB 0.215 29.837 29.700 -0.131 0.000 0.752 470 E HN 0.195 nan 8.360 nan 0.000 0.466 471 V N 0.699 120.471 119.914 -0.236 0.000 2.300 471 V HA -0.212 3.908 4.120 0.001 0.000 0.241 471 V C 2.263 178.187 176.094 -0.283 0.000 1.034 471 V CA 1.099 63.177 62.300 -0.371 0.000 1.021 471 V CB -0.422 31.075 31.823 -0.543 0.000 0.662 471 V HN 0.272 nan 8.190 nan 0.000 0.458 472 L N 0.218 121.314 121.223 -0.212 0.000 2.054 472 L HA -0.323 4.017 4.340 0.001 0.000 0.220 472 L C 2.411 179.199 176.870 -0.137 0.000 1.081 472 L CA 2.111 56.850 54.840 -0.168 0.000 0.780 472 L CB -0.865 41.113 42.059 -0.134 0.000 0.893 472 L HN 0.411 nan 8.230 nan 0.000 0.438 473 D N -0.933 119.394 120.400 -0.121 0.000 2.084 473 D HA -0.165 4.476 4.640 0.001 0.000 0.196 473 D C 2.358 178.615 176.300 -0.073 0.000 0.985 473 D CA 1.077 55.025 54.000 -0.088 0.000 0.826 473 D CB -0.192 40.559 40.800 -0.082 0.000 0.978 473 D HN 0.392 nan 8.370 nan 0.000 0.456 474 Q N 0.622 120.359 119.800 -0.104 0.000 2.084 474 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 474 Q C 2.619 178.648 176.000 0.048 0.000 0.978 474 Q CA 0.996 56.762 55.803 -0.062 0.000 0.844 474 Q CB -0.359 28.254 28.738 -0.207 0.000 0.898 474 Q HN 0.367 nan 8.270 nan 0.000 0.426 475 V N -0.993 118.925 119.914 0.007 0.000 2.358 475 V HA -0.144 3.977 4.120 0.001 0.000 0.246 475 V C 2.020 178.154 176.094 0.066 0.000 1.047 475 V CA 1.485 63.837 62.300 0.086 0.000 1.035 475 V CB -0.514 31.349 31.823 0.068 0.000 0.658 475 V HN 0.052 nan 8.190 nan 0.000 0.452 476 E N 1.069 121.267 120.200 -0.004 0.000 2.130 476 E HA -0.195 4.156 4.350 0.001 0.000 0.196 476 E C 2.367 178.984 176.600 0.028 0.000 0.998 476 E CA 1.637 58.033 56.400 -0.006 0.000 0.806 476 E CB -0.356 29.319 29.700 -0.041 0.000 0.738 476 E HN 0.668 nan 8.360 nan 0.000 0.459 477 R N -1.085 119.438 120.500 0.038 0.000 2.307 477 R HA 0.023 4.364 4.340 0.001 0.000 0.199 477 R C 1.312 177.660 176.300 0.080 0.000 1.000 477 R CA 0.624 56.756 56.100 0.052 0.000 1.023 477 R CB 0.270 30.597 30.300 0.045 0.000 0.908 477 R HN 0.279 nan 8.270 nan 0.000 0.473 478 G N 0.078 108.940 108.800 0.104 0.000 2.195 478 G HA2 -0.320 3.640 3.960 0.001 0.000 0.224 478 G HA3 -0.320 3.640 3.960 0.001 0.000 0.224 478 G C -0.096 174.877 174.900 0.121 0.000 0.990 478 G CA -0.216 44.950 45.100 0.109 0.000 0.639 478 G HN 0.411 nan 8.290 nan 0.000 0.514 479 Y N 3.216 123.543 120.300 0.046 0.000 2.717 479 Y HA 0.501 5.051 4.550 0.001 0.000 0.330 479 Y C 0.598 176.532 175.900 0.056 0.000 1.217 479 Y CA 0.198 58.327 58.100 0.048 0.000 1.506 479 Y CB 0.441 38.922 38.460 0.034 0.000 1.268 479 Y HN 0.204 nan 8.280 nan 0.000 0.561 480 R N 6.382 126.532 120.500 -0.583 0.000 2.744 480 R HA 0.338 4.679 4.340 0.001 0.000 0.279 480 R C -0.783 175.102 176.300 -0.691 0.000 0.977 480 R CA -1.174 54.658 56.100 -0.446 0.000 0.906 480 R CB 1.774 32.010 30.300 -0.108 0.000 1.197 480 R HN 0.853 nan 8.270 nan 0.000 0.463 481 M N 4.210 123.531 119.600 -0.465 0.000 2.251 481 M HA 0.089 4.570 4.480 0.001 0.000 0.343 481 M C -1.639 174.712 176.300 0.085 0.000 1.245 481 M CA -0.740 54.428 55.300 -0.220 0.000 1.061 481 M CB 0.259 32.708 32.600 -0.251 0.000 1.723 481 M HN 0.158 nan 8.290 nan 0.000 0.449 482 P HA -0.000 nan 4.420 nan 0.000 0.273 482 P C -0.535 176.546 177.300 -0.366 0.000 1.250 482 P CA -0.549 62.451 63.100 -0.167 0.000 0.793 482 P CB 0.424 32.050 31.700 -0.123 0.000 1.011 483 C N 2.704 121.506 119.300 -0.831 0.000 2.519 483 C HA 0.093 4.553 4.460 0.001 0.000 0.402 483 C C -1.783 173.097 174.990 -0.184 0.000 1.475 483 C CA -0.741 57.954 59.018 -0.537 0.000 1.504 483 C CB -1.926 25.577 27.740 -0.396 0.000 2.454 483 C HN 0.417 nan 8.230 nan 0.000 0.615 484 P HA 0.151 nan 4.420 nan 0.000 0.267 484 P C -2.314 174.971 177.300 -0.025 0.000 1.200 484 P CA -0.525 62.555 63.100 -0.032 0.000 0.772 484 P CB -0.056 31.641 31.700 -0.005 0.000 0.855 485 P HA -0.113 nan 4.420 nan 0.000 0.261 485 P C 0.176 177.483 177.300 0.012 0.000 1.173 485 P CA 0.795 63.892 63.100 -0.006 0.000 0.760 485 P CB 0.122 31.820 31.700 -0.003 0.000 0.783 486 E N -2.056 118.157 120.200 0.022 0.000 3.975 486 E HA -0.247 4.103 4.350 0.001 0.000 0.342 486 E C 0.407 177.056 176.600 0.080 0.000 0.677 486 E CA 0.786 57.216 56.400 0.051 0.000 1.238 486 E CB -1.792 27.943 29.700 0.058 0.000 1.665 486 E HN 0.656 nan 8.360 nan 0.000 0.429 487 C N 1.755 121.090 119.300 0.059 0.000 2.601 487 C HA 0.430 4.891 4.460 0.001 0.000 0.409 487 C C -2.129 172.920 174.990 0.098 0.000 1.293 487 C CA -1.475 57.588 59.018 0.074 0.000 2.101 487 C CB 0.020 27.783 27.740 0.039 0.000 2.639 487 C HN 0.002 nan 8.230 nan 0.000 0.592 488 P HA 0.185 nan 4.420 nan 0.000 0.271 488 P C 0.529 177.914 177.300 0.143 0.000 1.216 488 P CA 0.273 63.471 63.100 0.163 0.000 0.776 488 P CB 0.532 32.378 31.700 0.244 0.000 0.881 489 E N 2.127 122.395 120.200 0.112 0.000 2.136 489 E HA -0.253 4.097 4.350 0.001 0.000 0.202 489 E C 1.650 178.339 176.600 0.149 0.000 1.019 489 E CA 2.434 58.903 56.400 0.115 0.000 0.819 489 E CB -0.747 28.999 29.700 0.077 0.000 0.739 489 E HN 0.497 nan 8.360 nan 0.000 0.458 490 S N -0.689 115.112 115.700 0.167 0.000 2.447 490 S HA -0.125 4.345 4.470 0.001 0.000 0.233 490 S C 1.867 176.629 174.600 0.269 0.000 1.006 490 S CA 0.914 59.245 58.200 0.218 0.000 0.957 490 S CB -0.236 63.106 63.200 0.237 0.000 0.773 490 S HN 0.243 nan 8.310 nan 0.000 0.507 491 L N 1.879 123.238 121.223 0.228 0.000 2.095 491 L HA 0.070 4.411 4.340 0.001 0.000 0.204 491 L C 2.492 179.345 176.870 -0.027 0.000 1.080 491 L CA 1.779 56.666 54.840 0.080 0.000 0.759 491 L CB -1.157 40.880 42.059 -0.037 0.000 0.914 491 L HN 0.489 nan 8.230 nan 0.000 0.439 492 H N -0.480 118.551 119.070 -0.064 0.000 2.387 492 H HA -0.164 4.393 4.556 0.001 0.000 0.299 492 H C 1.397 176.621 175.328 -0.174 0.000 1.099 492 H CA 1.882 57.858 56.048 -0.120 0.000 1.315 492 H CB 0.233 29.960 29.762 -0.057 0.000 1.380 492 H HN 0.372 nan 8.280 nan 0.000 0.513 493 D N 0.895 121.197 120.400 -0.164 0.000 2.123 493 D HA -0.160 4.480 4.640 0.001 0.000 0.196 493 D C 2.413 178.506 176.300 -0.346 0.000 0.992 493 D CA 0.684 54.545 54.000 -0.232 0.000 0.833 493 D CB -0.572 40.175 40.800 -0.088 0.000 0.954 493 D HN 0.318 nan 8.370 nan 0.000 0.455 494 L N 0.188 121.217 121.223 -0.323 0.000 2.131 494 L HA -0.125 4.216 4.340 0.001 0.000 0.210 494 L C 2.244 178.791 176.870 -0.538 0.000 1.092 494 L CA 1.293 55.883 54.840 -0.417 0.000 0.759 494 L CB -0.263 41.561 42.059 -0.391 0.000 0.903 494 L HN -0.011 nan 8.230 nan 0.000 0.435 495 M N -2.198 116.986 119.600 -0.692 0.000 2.059 495 M HA -0.274 4.207 4.480 0.001 0.000 0.259 495 M C 2.436 177.835 176.300 -1.500 0.000 1.072 495 M CA 1.999 56.562 55.300 -1.229 0.000 1.117 495 M CB -1.021 30.775 32.600 -1.340 0.000 1.320 495 M HN 0.319 nan 8.290 nan 0.000 0.408 496 C N 0.863 119.535 119.300 -1.046 0.000 2.375 496 C HA -0.229 4.232 4.460 0.001 0.000 0.274 496 C C 2.789 177.539 174.990 -0.399 0.000 1.190 496 C CA 1.367 60.050 59.018 -0.560 0.000 1.775 496 C CB -1.406 26.081 27.740 -0.421 0.000 2.067 496 C HN 0.586 nan 8.230 nan 0.000 0.463 497 Q N -1.235 118.322 119.800 -0.406 0.000 2.124 497 Q HA -0.200 4.141 4.340 0.001 0.000 0.202 497 Q C 2.253 178.061 176.000 -0.319 0.000 0.977 497 Q CA 1.741 57.359 55.803 -0.309 0.000 0.850 497 Q CB -0.434 28.114 28.738 -0.315 0.000 0.901 497 Q HN 0.722 nan 8.270 nan 0.000 0.429 498 C N -0.333 118.675 119.300 -0.486 0.000 2.437 498 C HA -0.079 4.381 4.460 0.001 0.000 0.283 498 C C 1.164 175.940 174.990 -0.357 0.000 1.424 498 C CA 0.029 58.783 59.018 -0.439 0.000 1.782 498 C CB -0.762 26.617 27.740 -0.601 0.000 1.833 498 C HN 0.617 nan 8.230 nan 0.000 0.532 499 W N 1.051 122.062 121.300 -0.482 0.000 3.067 499 W HA 0.338 4.999 4.660 0.001 0.000 0.417 499 W C 0.605 176.998 176.519 -0.210 0.000 1.029 499 W CA -0.975 55.887 57.345 -0.805 0.000 1.992 499 W CB -1.003 27.832 29.460 -1.041 0.000 1.122 499 W HN 0.274 nan 8.180 nan 0.000 0.681 500 R N 1.310 121.886 120.500 0.126 0.000 2.522 500 R HA -0.030 4.311 4.340 0.001 0.000 0.284 500 R C 1.707 178.182 176.300 0.292 0.000 1.032 500 R CA 0.204 56.399 56.100 0.157 0.000 1.049 500 R CB 0.806 31.137 30.300 0.052 0.000 0.956 500 R HN -0.005 nan 8.270 nan 0.000 0.422 501 K N 1.339 121.883 120.400 0.241 0.000 2.189 501 K HA -0.241 4.080 4.320 0.001 0.000 0.207 501 K C 0.180 176.863 176.600 0.139 0.000 1.046 501 K CA 1.548 57.952 56.287 0.195 0.000 0.928 501 K CB 0.085 32.655 32.500 0.116 0.000 0.720 501 K HN 0.504 nan 8.250 nan 0.000 0.458 502 D N -0.715 119.752 120.400 0.113 0.000 2.359 502 D HA 0.115 4.756 4.640 0.001 0.000 0.230 502 D C -2.002 174.340 176.300 0.070 0.000 1.118 502 D CA -2.343 51.698 54.000 0.069 0.000 0.844 502 D CB 1.731 42.555 40.800 0.040 0.000 1.059 502 D HN -0.079 nan 8.370 nan 0.000 0.493 503 P HA -0.134 nan 4.420 nan 0.000 0.216 503 P C 0.842 178.158 177.300 0.027 0.000 1.150 503 P CA 0.989 64.124 63.100 0.058 0.000 0.843 503 P CB 0.476 32.197 31.700 0.035 0.000 0.787 504 E N -0.633 119.572 120.200 0.010 0.000 2.427 504 E HA -0.086 4.264 4.350 0.001 0.000 0.196 504 E C 1.691 178.271 176.600 -0.033 0.000 1.028 504 E CA 0.602 56.995 56.400 -0.012 0.000 0.864 504 E CB -0.324 29.370 29.700 -0.010 0.000 0.813 504 E HN 0.488 nan 8.360 nan 0.000 0.514 505 E N 0.565 120.748 120.200 -0.028 0.000 2.216 505 E HA -0.010 4.341 4.350 0.001 0.000 0.192 505 E C 0.377 176.917 176.600 -0.099 0.000 0.988 505 E CA 0.027 56.392 56.400 -0.058 0.000 0.834 505 E CB 0.179 29.857 29.700 -0.037 0.000 0.772 505 E HN 0.091 nan 8.360 nan 0.000 0.479 506 R N 2.173 122.627 120.500 -0.076 0.000 2.640 506 R HA 0.025 4.365 4.340 0.001 0.000 0.270 506 R C -2.180 174.000 176.300 -0.200 0.000 1.024 506 R CA -0.920 55.104 56.100 -0.126 0.000 1.085 506 R CB -0.161 30.100 30.300 -0.064 0.000 0.963 506 R HN 0.038 nan 8.270 nan 0.000 0.426 507 P HA 0.014 nan 4.420 nan 0.000 0.274 507 P C -0.430 176.706 177.300 -0.273 0.000 1.246 507 P CA -0.460 62.437 63.100 -0.338 0.000 0.795 507 P CB 0.570 31.980 31.700 -0.484 0.000 1.006 508 T N -1.843 112.606 114.554 -0.174 0.000 2.860 508 T HA 0.150 4.500 4.350 0.001 0.000 0.299 508 T C 1.047 175.680 174.700 -0.113 0.000 1.045 508 T CA -0.086 61.944 62.100 -0.116 0.000 1.071 508 T CB -0.187 68.683 68.868 0.003 0.000 0.985 508 T HN 0.102 nan 8.240 nan 0.000 0.537 509 F N 0.476 120.388 119.950 -0.063 0.000 2.134 509 F HA 0.034 4.561 4.527 0.001 0.000 0.299 509 F C 2.658 178.413 175.800 -0.074 0.000 1.097 509 F CA 1.663 59.578 58.000 -0.143 0.000 1.264 509 F CB -0.555 38.345 39.000 -0.167 0.000 1.001 509 F HN 0.873 nan 8.300 nan 0.000 0.479 510 E N -0.663 119.629 120.200 0.153 0.000 2.130 510 E HA -0.328 4.023 4.350 0.001 0.000 0.196 510 E C 2.191 178.857 176.600 0.110 0.000 0.998 510 E CA 1.620 58.088 56.400 0.113 0.000 0.806 510 E CB -0.483 29.278 29.700 0.101 0.000 0.738 510 E HN 0.593 nan 8.360 nan 0.000 0.459 511 Y N 0.821 121.121 120.300 -0.001 0.000 2.184 511 Y HA -0.099 4.451 4.550 0.001 0.000 0.290 511 Y C 2.049 177.961 175.900 0.020 0.000 1.129 511 Y CA 1.403 59.504 58.100 0.001 0.000 1.144 511 Y CB -0.156 38.275 38.460 -0.049 0.000 0.995 511 Y HN -0.016 nan 8.280 nan 0.000 0.513 512 L N 0.523 121.824 121.223 0.130 0.000 2.013 512 L HA -0.328 4.012 4.340 0.001 0.000 0.212 512 L C 2.726 179.632 176.870 0.059 0.000 1.073 512 L CA 2.020 56.884 54.840 0.041 0.000 0.753 512 L CB -0.809 41.164 42.059 -0.144 0.000 0.890 512 L HN 0.376 nan 8.230 nan 0.000 0.432 513 Q N -0.165 119.659 119.800 0.040 0.000 2.002 513 Q HA -0.269 4.071 4.340 0.001 0.000 0.204 513 Q C 2.257 178.286 176.000 0.048 0.000 0.988 513 Q CA 2.210 58.046 55.803 0.055 0.000 0.843 513 Q CB -0.142 28.627 28.738 0.052 0.000 0.908 513 Q HN 0.551 nan 8.270 nan 0.000 0.420 514 A N -0.327 122.495 122.820 0.004 0.000 2.014 514 A HA -0.120 4.201 4.320 0.001 0.000 0.218 514 A C 1.757 179.323 177.584 -0.030 0.000 1.163 514 A CA 0.805 52.831 52.037 -0.018 0.000 0.652 514 A CB -0.700 18.276 19.000 -0.041 0.000 0.808 514 A HN 0.605 nan 8.150 nan 0.000 0.449 515 F N 0.294 120.098 119.950 -0.244 0.000 2.234 515 F HA -0.020 4.508 4.527 0.001 0.000 0.299 515 F C 1.668 177.446 175.800 -0.037 0.000 1.087 515 F CA 1.327 59.198 58.000 -0.215 0.000 1.340 515 F CB -0.064 38.711 39.000 -0.375 0.000 1.031 515 F HN 0.129 nan 8.300 nan 0.000 0.500 516 L N -0.241 121.074 121.223 0.154 0.000 2.162 516 L HA -0.078 4.263 4.340 0.001 0.000 0.205 516 L C 2.291 179.183 176.870 0.036 0.000 1.086 516 L CA 1.059 55.959 54.840 0.100 0.000 0.778 516 L CB -0.588 41.562 42.059 0.151 0.000 0.928 516 L HN 0.068 nan 8.230 nan 0.000 0.446 517 E N 0.111 120.333 120.200 0.037 0.000 2.072 517 E HA -0.192 4.158 4.350 0.001 0.000 0.191 517 E C 0.953 177.566 176.600 0.022 0.000 0.985 517 E CA 1.142 57.568 56.400 0.042 0.000 0.801 517 E CB 0.055 29.777 29.700 0.036 0.000 0.750 517 E HN 0.408 nan 8.360 nan 0.000 0.452 518 D N -0.509 119.861 120.400 -0.050 0.000 2.328 518 D HA -0.050 4.591 4.640 0.001 0.000 0.226 518 D C 0.997 177.201 176.300 -0.160 0.000 1.066 518 D CA 0.062 54.007 54.000 -0.091 0.000 0.861 518 D CB -0.096 40.628 40.800 -0.127 0.000 0.912 518 D HN 0.149 nan 8.370 nan 0.000 0.521 519 Y N 0.854 120.954 120.300 -0.333 0.000 1.993 519 Y HA -0.317 4.234 4.550 0.001 0.000 0.267 519 Y C 1.606 177.222 175.900 -0.473 0.000 1.155 519 Y CA 1.740 59.486 58.100 -0.590 0.000 1.105 519 Y CB -0.667 37.341 38.460 -0.753 0.000 0.960 519 Y HN -0.043 nan 8.280 nan 0.000 0.486 520 F N -0.847 119.018 119.950 -0.142 0.000 2.546 520 F HA -0.134 4.394 4.527 0.001 0.000 0.298 520 F C 2.122 177.841 175.800 -0.135 0.000 1.120 520 F CA 1.379 59.289 58.000 -0.151 0.000 1.456 520 F CB -0.340 38.645 39.000 -0.024 0.000 1.088 520 F HN 0.056 nan 8.300 nan 0.000 0.572 521 T N -2.357 112.193 114.554 -0.007 0.000 3.004 521 T HA -0.039 4.312 4.350 0.001 0.000 0.243 521 T C 2.080 176.706 174.700 -0.123 0.000 1.020 521 T CA 1.047 63.122 62.100 -0.042 0.000 1.145 521 T CB -0.181 68.672 68.868 -0.026 0.000 0.876 521 T HN 0.045 nan 8.240 nan 0.000 0.449 522 S N 1.232 116.815 115.700 -0.195 0.000 2.425 522 S HA 0.003 4.474 4.470 0.001 0.000 0.225 522 S C 2.001 176.445 174.600 -0.260 0.000 1.024 522 S CA 1.058 59.139 58.200 -0.200 0.000 0.951 522 S CB -0.140 62.945 63.200 -0.192 0.000 0.796 522 S HN 0.556 nan 8.310 nan 0.000 0.498 523 T N 0.232 114.515 114.554 -0.450 0.000 3.058 523 T HA 0.206 4.556 4.350 0.001 0.000 0.247 523 T C 0.366 174.741 174.700 -0.541 0.000 0.987 523 T CA 0.078 61.865 62.100 -0.521 0.000 1.062 523 T CB 0.263 68.641 68.868 -0.817 0.000 1.048 523 T HN 0.072 nan 8.240 nan 0.000 0.468 524 E N 1.706 121.476 120.200 -0.717 0.000 3.896 524 E HA 0.200 4.550 4.350 0.001 0.000 0.217 524 E C -2.115 174.451 176.600 -0.057 0.000 1.150 524 E CA -1.492 54.684 56.400 -0.374 0.000 1.338 524 E CB 1.195 30.651 29.700 -0.408 0.000 1.242 524 E HN 0.316 nan 8.360 nan 0.000 0.435 525 P HA -0.151 nan 4.420 nan 0.000 0.225 525 P C 0.442 177.791 177.300 0.081 0.000 1.148 525 P CA 1.037 64.159 63.100 0.036 0.000 0.779 525 P CB 0.378 32.068 31.700 -0.017 0.000 0.780 526 Q N -1.028 118.815 119.800 0.072 0.000 2.268 526 Q HA 0.150 4.491 4.340 0.001 0.000 0.289 526 Q C -0.132 175.919 176.000 0.086 0.000 0.893 526 Q CA -1.216 54.622 55.803 0.060 0.000 1.057 526 Q CB -1.560 27.190 28.738 0.020 0.000 1.173 526 Q HN 0.262 nan 8.270 nan 0.000 0.449 527 Y N 1.268 121.625 120.300 0.095 0.000 2.346 527 Y HA 0.432 4.982 4.550 0.001 0.000 0.330 527 Y C -0.588 175.372 175.900 0.101 0.000 1.178 527 Y CA -0.428 57.765 58.100 0.154 0.000 1.331 527 Y CB 0.830 39.519 38.460 0.381 0.000 1.253 527 Y HN 0.177 nan 8.280 nan 0.000 0.529 528 Q N 7.025 126.159 119.800 -1.111 0.000 2.274 528 Q HA 0.462 4.803 4.340 0.001 0.000 0.268 528 Q C -2.773 172.736 176.000 -0.818 0.000 1.015 528 Q CA -2.225 53.099 55.803 -0.798 0.000 0.775 528 Q CB 1.814 30.356 28.738 -0.327 0.000 1.256 528 Q HN 0.522 nan 8.270 nan 0.000 0.442 529 P HA 0.201 nan 4.420 nan 0.000 0.265 529 P C -0.480 176.775 177.300 -0.075 0.000 1.193 529 P CA 0.129 63.148 63.100 -0.135 0.000 0.765 529 P CB 0.899 32.596 31.700 -0.004 0.000 0.823 530 G N 1.509 110.315 108.800 0.010 0.000 3.119 530 G HA2 0.185 4.145 3.960 0.001 0.000 0.206 530 G HA3 0.185 4.145 3.960 0.001 0.000 0.206 530 G C 0.492 175.415 174.900 0.038 0.000 1.313 530 G CA -0.290 44.819 45.100 0.014 0.000 1.010 530 G HN 0.284 nan 8.290 nan 0.000 0.578 531 E N 0.047 120.265 120.200 0.030 0.000 2.077 531 E HA -0.063 4.288 4.350 0.001 0.000 0.193 531 E C 1.685 178.305 176.600 0.034 0.000 0.989 531 E CA 1.059 57.476 56.400 0.028 0.000 0.800 531 E CB 0.117 29.827 29.700 0.016 0.000 0.746 531 E HN 0.452 nan 8.360 nan 0.000 0.452 532 N N -1.025 117.700 118.700 0.041 0.000 2.382 532 N HA 0.144 4.885 4.740 0.001 0.000 0.200 532 N C 0.540 176.089 175.510 0.065 0.000 1.122 532 N CA 0.079 53.150 53.050 0.036 0.000 0.870 532 N CB 1.517 40.016 38.487 0.019 0.000 1.176 532 N HN 0.026 nan 8.380 nan 0.000 0.474 533 L N 0.000 121.284 121.223 0.101 0.000 2.949 533 L HA 0.000 4.341 4.340 0.001 0.000 0.249 533 L CA 0.000 54.934 54.840 0.156 0.000 0.813 533 L CB 0.000 42.143 42.059 0.140 0.000 0.961 533 L HN 0.000 nan 8.230 nan 0.000 0.502